CAS RN: 1012057-52-1
N4-(3-ETHYNYLPHENYL)-7-METHOXYQUINAZOLINE-4,6-DIAMINE
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1012057-52-1
- Purity/Analytical Methods: >99.0%
1012057-52-1 / 4-N-(3-ethynylphenyl)-7-methoxyquinazoline-4,6-diamine
N4-(3-ethynylphenyl)-7-methoxyquinazoline-4,6-diamine | 4-n-(3-ethynylphenyl)-7-methoxyquinazoline-4,6-diamine | MFCD16877567
Basic Information
CAS
1012057-52-1
Multi CAS
No
Molecular Formula
C17H14N4O
Molecular Weight
290.320000
Exact Mass
290.116761
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)N
InChI
InChI=1S/C17H14N4O/c1-3-11-5-4-6-12(7-11)21-17-13-8-14(18)16(22-2)9-15(13)19-10-20-17/h1,4-10H,18H2,2H3,(H,19,20,21)
InChIKey
GXTDIHSVUDHDCI-UHFFFAOYSA-N
Synonyms
N4-(3-ethynylphenyl)-7-methoxyquinazoline-4,6-diamine
4-n-(3-ethynylphenyl)-7-methoxyquinazoline-4,6-diamine
MFCD16877567
4,6-Quinazolinediamine, N4-(3-ethynylphenyl)-7-methoxy-
SCHEMBL3422491
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.16
TPSA
73.06
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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