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

C29H27N5 — CID 67502567

IUPAC4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile
SMILESCCCCCNc1cc(-n2cc(C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C#N
InChIInChI=1S/C29H27N5/c1-3-4-7-13-31-27-16-24(11-10-22(27)17-30)34-19-20(2)28-25(12-14-32-29(28)34)23-15-21-8-5-6-9-26(21)33-18-23/h5-6,8-12,14-16,18-19,31H,3-4,7,13H2,1-2H3
InChIKeyDJSQPPGYJBEDNR-UHFFFAOYSA-N
MW445.57 g/mol
LogP7.02
Rot. Bonds7

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

4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile (PubChem CID 67502567) has the molecular formula C29H27N5 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile.

Molecular Properties

Compound Name4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile
PubChem CID67502567
Molecular FormulaC29H27N5
Molecular Weight445.57 g/mol
Exact Mass445.23
IUPAC Name4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile
SMILESCCCCCNc1cc(-n2cc(C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C#N
InChIInChI=1S/C29H27N5/c1-3-4-7-13-31-27-16-24(11-10-22(27)17-30)34-19-20(2)28-25(12-14-32-29(28)34)23-15-21-8-5-6-9-26(21)33-18-23/h5-6,8-12,14-16,18-19,31H,3-4,7,13H2,1-2H3
InChIKeyDJSQPPGYJBEDNR-UHFFFAOYSA-N
XLogP7.02
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile?
The IUPAC name of 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile (CID 67502567) is 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile.
What is the SMILES notation for 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile?
The canonical SMILES for 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile is CCCCCNc1cc(-n2cc(C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C#N.
What is the InChIKey of 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile?
The InChIKey is DJSQPPGYJBEDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5/c1-3-4-7-13-31-27-16-24(11-10-22(27)17-30)34-19-20(2)28-25(12-14-32-29(28)34)23-15-21-8-5-6-9-26(21)33-18-23/h5-6,8-12,14-16,18-19,31H,3-4,7,13H2,1-2H3.
What are the key properties of 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile?
4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile has a molecular weight of 445.57 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-(pentylamino)benzonitrile is sourced from PubChem (CID 67502567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).