2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile

C32H29N5OS — CID 5330073

IUPAC2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile
SMILESCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1
InChIInChI=1S/C32H29N5OS/c1-36-15-17-37(18-16-36)22-23-7-9-24(10-8-23)30-19-29-32(39-30)31(25(20-33)21-34-29)35-26-11-13-28(14-12-26)38-27-5-3-2-4-6-27/h2-14,19,21H,15-18,22H2,1H3,(H,34,35)
InChIKeyPIGBGWFSVCHGQW-UHFFFAOYSA-N
MW531.69 g/mol
LogP7.12
Rot. Bonds7

About 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile

2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 5330073) has the molecular formula C32H29N5OS and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID5330073
Molecular FormulaC32H29N5OS
Molecular Weight531.69 g/mol
Exact Mass531.21
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile
SMILESCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1
InChIInChI=1S/C32H29N5OS/c1-36-15-17-37(18-16-36)22-23-7-9-24(10-8-23)30-19-29-32(39-30)31(25(20-33)21-34-29)35-26-11-13-28(14-12-26)38-27-5-3-2-4-6-27/h2-14,19,21H,15-18,22H2,1H3,(H,34,35)
InChIKeyPIGBGWFSVCHGQW-UHFFFAOYSA-N
XLogP7.12
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile (CID 5330073) is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile is CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Oc6ccccc6)cc5)c4s3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is PIGBGWFSVCHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5OS/c1-36-15-17-37(18-16-36)22-23-7-9-24(10-8-23)30-19-29-32(39-30)31(25(20-33)21-34-29)35-26-11-13-28(14-12-26)38-27-5-3-2-4-6-27/h2-14,19,21H,15-18,22H2,1H3,(H,34,35).
What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile?
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 531.69 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-(4-phenoxyanilino)thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 5330073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).