7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

C31H26Cl2N6OS — CID 22256634

About 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 22256634) has the molecular formula C31H26Cl2N6OS and a molecular weight of 601.56 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• PubChem CID: 22256634
• Molecular Formula: C31H26Cl2N6OS
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.13
• IUPAC Name: 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(c6ccccn6)CC5)cc4)sc23)c(Cl)cc1Cl
• InChI: InChI=1S/C31H26Cl2N6OS/c1-40-27-15-25(23(32)14-24(27)33)37-30-22(17-34)18-36-26-16-28(41-31(26)30)21-7-5-20(6-8-21)19-38-10-12-39(13-11-38)29-4-2-3-9-35-29/h2-9,14-16,18H,10-13,19H2,1H3,(H,36,37)
• InChIKey: LUEASPJTYVLBSX-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The IUPAC name of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile (CID 22256634) is 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile.

What is the SMILES notation for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The canonical SMILES for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(c6ccccn6)CC5)cc4)sc23)c(Cl)cc1Cl.

What is the InChIKey of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

The InChIKey is LUEASPJTYVLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N6OS/c1-40-27-15-25(23(32)14-24(27)33)37-30-22(17-34)18-36-26-16-28(41-31(26)30)21-7-5-20(6-8-21)19-38-10-12-39(13-11-38)29-4-2-3-9-35-29/h2-9,14-16,18H,10-13,19H2,1H3,(H,36,37).

What are the key properties of 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile?

7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 601.56 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-dichloro-5-methoxyanilino)-2-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 22256634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).