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CAS 314771-76-1 N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine molecular structure lightbox
CAS RN: 314771-76-1

N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine

  • Product code: SSC-136872
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 314771-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

314771-76-1 / 4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine

Standard CAS: 314771-76-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
314771-76-1
Multi CAS
Yes
Molecular Formula
C18H16CLFN4O2
Molecular Weight
374.800000
Exact Mass
374.094582
InChI
InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1
InChIKey
BIQABKFYKJRXII-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.5
TPSA
82.29

LogP / Solubility

WLOGP
3.92
MLOGP
3.47
XLogP3
3.5
Consensus LogP
3.63
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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