2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile

C27H21N5 — CID 67500024

IUPAC2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESCc1cn(-c2ccc(C#N)c(NC3CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C27H21N5/c1-17-16-32(22-9-6-19(14-28)25(13-22)31-21-7-8-21)27-26(17)23(10-11-29-27)20-12-18-4-2-3-5-24(18)30-15-20/h2-6,9-13,15-16,21,31H,7-8H2,1H3
InChIKeySYAZOTLOFVLRHD-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.00
Rot. Bonds4

About 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile

2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile (PubChem CID 67500024) has the molecular formula C27H21N5 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
PubChem CID67500024
Molecular FormulaC27H21N5
Molecular Weight415.50 g/mol
Exact Mass415.18
IUPAC Name2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESCc1cn(-c2ccc(C#N)c(NC3CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C27H21N5/c1-17-16-32(22-9-6-19(14-28)25(13-22)31-21-7-8-21)27-26(17)23(10-11-29-27)20-12-18-4-2-3-5-24(18)30-15-20/h2-6,9-13,15-16,21,31H,7-8H2,1H3
InChIKeySYAZOTLOFVLRHD-UHFFFAOYSA-N
XLogP6.00
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile (CID 67500024) is 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile is Cc1cn(-c2ccc(C#N)c(NC3CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The InChIKey is SYAZOTLOFVLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5/c1-17-16-32(22-9-6-19(14-28)25(13-22)31-21-7-8-21)27-26(17)23(10-11-29-27)20-12-18-4-2-3-5-24(18)30-15-20/h2-6,9-13,15-16,21,31H,7-8H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 67500024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).