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CAS 1337533-85-3 5-(2,3-Dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo-[2,3-d]pyrimidin-4-amine dihydrochloride molecular structure lightbox
CAS RN: 1337533-85-3

5-(2,3-Dihydro-1H-indol-5-yl)-7-methyl-7H-pyrrolo-[2,3-d]pyrimidin-4-amine dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1337533-85-3
  • Purity/Analytical Methods: >99.0%
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1337533-85-3 / 5-(2,3-dihydro-1H-indol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride

Standard CAS: 1337533-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337533-85-3
Multi CAS
No
Molecular Formula
C15H17Cl2N5
Molecular Weight
338.200000
Exact Mass
337.086101
SMILES
CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)NCC4.Cl.Cl
InChI
InChI=1S/C15H15N5.2ClH/c1-20-7-11(13-14(16)18-8-19-15(13)20)9-2-3-12-10(6-9)4-5-17-12;;/h2-3,6-8,17H,4-5H2,1H3,(H2,16,18,19);2*1H
InChIKey
UCFAPIQEJXINGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.05
TPSA
68.76

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3.03
Consensus LogP
2.91
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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