N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

C32H38N8OS — CID 163204439

About N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 163204439) has the molecular formula C32H38N8OS and a molecular weight of 582.78 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 163204439
• Molecular Formula: C32H38N8OS
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.29
• IUPAC Name: N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N2N=CCC2c2ccccc2)c2sccc2n1
• InChI: InChI=1S/C32H38N8OS/c1-37-17-19-39(20-18-37)24-11-15-38(16-12-24)25-8-9-26(29(22-25)41-2)34-32-35-27-13-21-42-30(27)31(36-32)40-28(10-14-33-40)23-6-4-3-5-7-23/h3-9,13-14,21-22,24,28H,10-12,15-20H2,1-2H3,(H,34,35,36)
• InChIKey: WZGUKXWKZDTWSR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (CID 163204439) is N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N2N=CCC2c2ccccc2)c2sccc2n1.

What is the InChIKey of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is WZGUKXWKZDTWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8OS/c1-37-17-19-39(20-18-37)24-11-15-38(16-12-24)25-8-9-26(29(22-25)41-2)34-32-35-27-13-21-42-30(27)31(36-32)40-28(10-14-33-40)23-6-4-3-5-7-23/h3-9,13-14,21-22,24,28H,10-12,15-20H2,1-2H3,(H,34,35,36).

What are the key properties of N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 582.78 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 163204439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).