N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine

C36H30N10 — CID 158347023

IUPACN-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
SMILESc1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CNc2ccnc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/2C18H15N5/c1-2-5-13(6-3-1)11-21-16-8-10-20-18(23-16)15-12-22-17-14(15)7-4-9-19-17;1-2-5-13(6-3-1)10-20-17-9-16(22-12-23-17)15-11-21-18-14(15)7-4-8-19-18/h1-10,12H,11H2,(H,19,22)(H,20,21,23);1-9,11-12H,10H2,(H,19,21)(H,20,22,23)
InChIKeyGRVXPKDEAZXRAM-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.26
Rot. Bonds8

About N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine

N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine (PubChem CID 158347023) has the molecular formula C36H30N10 and a molecular weight of 602.71 g/mol. Its IUPAC name is N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
PubChem CID158347023
Molecular FormulaC36H30N10
Molecular Weight602.71 g/mol
Exact Mass602.27
IUPAC NameN-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
SMILESc1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CNc2ccnc(-c3c[nH]c4ncccc34)n2)cc1
InChIInChI=1S/2C18H15N5/c1-2-5-13(6-3-1)11-21-16-8-10-20-18(23-16)15-12-22-17-14(15)7-4-9-19-17;1-2-5-13(6-3-1)10-20-17-9-16(22-12-23-17)15-11-21-18-14(15)7-4-8-19-18/h1-10,12H,11H2,(H,19,22)(H,20,21,23);1-9,11-12H,10H2,(H,19,21)(H,20,22,23)
InChIKeyGRVXPKDEAZXRAM-UHFFFAOYSA-N
XLogP7.26
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine with MolForge

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Related Compounds

N-benzyl-6-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
CID 11581661
2-(1-benzothiophen-3-yl)-N-benzylpyrimidin-4-amine
CID 117083026
2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile
CID 134224906
N-benzyl-6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 11522531
N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
CID 130364680
N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233960
2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 46172986
(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
CID 89343797
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethylpyrimidin-4-amine
CID 71267221
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-N-benzylpyrimidine-4,6-diamine
CID 3031503
2-(2-amino-3-pyridinyl)-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 71204003

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine (CID 158347023) is N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine is c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CNc2ccnc(-c3c[nH]c4ncccc34)n2)cc1.
What is the InChIKey of N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?
The InChIKey is GRVXPKDEAZXRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15N5/c1-2-5-13(6-3-1)11-21-16-8-10-20-18(23-16)15-12-22-17-14(15)7-4-9-19-17;1-2-5-13(6-3-1)10-20-17-9-16(22-12-23-17)15-11-21-18-14(15)7-4-8-19-18/h1-10,12H,11H2,(H,19,22)(H,20,21,23);1-9,11-12H,10H2,(H,19,21)(H,20,22,23).
What are the key properties of N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine?
N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine has a molecular weight of 602.71 g/mol, XLogP of 7.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;N-benzyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 158347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).