1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

C19H19N5 — CID 131704452

IUPAC1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21
InChIInChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3
InChIKeyUAVOZSIHGYSYEZ-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.52
Rot. Bonds2

About 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 131704452) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID131704452
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21
InChIInChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3
InChIKeyUAVOZSIHGYSYEZ-UHFFFAOYSA-N
XLogP2.52
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 131704452) is 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21.
What is the InChIKey of 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is UAVOZSIHGYSYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3.
What are the key properties of 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile?
1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 317.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 131704452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).