5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C28H36ClN7OS — CID 171783269

About 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 171783269) has the molecular formula C28H36ClN7OS and a molecular weight of 554.16 g/mol. Its IUPAC name is 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 171783269
• Molecular Formula: C28H36ClN7OS
• Molecular Weight: 554.16 g/mol
• Exact Mass: 553.24
• IUPAC Name: 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1
• InChI: InChI=1S/C28H36ClN7OS/c1-33-12-14-35(15-13-33)21-5-9-34(10-6-21)22-3-4-24(25(17-22)37-2)31-28-30-18-23(29)27(32-28)36-11-7-26-20(19-36)8-16-38-26/h3-4,8,16-18,21H,5-7,9-15,19H2,1-2H3,(H,30,31,32)
• InChIKey: WKTCRSIMHAJNEF-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 171783269) is 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1.

What is the InChIKey of 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is WKTCRSIMHAJNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7OS/c1-33-12-14-35(15-13-33)21-5-9-34(10-6-21)22-3-4-24(25(17-22)37-2)31-28-30-18-23(29)27(32-28)36-11-7-26-20(19-36)8-16-38-26/h3-4,8,16-18,21H,5-7,9-15,19H2,1-2H3,(H,30,31,32).

What are the key properties of 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 554.16 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 171783269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).