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

C32H40N8OS — CID 155319683

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

4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine (PubChem CID 155319683) has the molecular formula C32H40N8OS and a molecular weight of 584.79 g/mol. Its IUPAC name is 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 155319683
• Molecular Formula: C32H40N8OS
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.30
• IUPAC Name: 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C1(N2N=CCC2c2ccccc2)N=C(N)Nc2ccsc21
• InChI: InChI=1S/C32H40N8OS/c1-37-17-19-39(20-18-37)24-11-15-38(16-12-24)25-8-9-26(29(22-25)41-2)32(30-27(13-21-42-30)35-31(33)36-32)40-28(10-14-34-40)23-6-4-3-5-7-23/h3-9,13-14,21-22,24,28H,10-12,15-20H2,1-2H3,(H3,33,35,36)
• InChIKey: RNOXKPYBMLJXEJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 84.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine (CID 155319683) is 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine.

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

The canonical SMILES for 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1C1(N2N=CCC2c2ccccc2)N=C(N)Nc2ccsc21.

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

The InChIKey is RNOXKPYBMLJXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8OS/c1-37-17-19-39(20-18-37)24-11-15-38(16-12-24)25-8-9-26(29(22-25)41-2)32(30-27(13-21-42-30)35-31(33)36-32)40-28(10-14-34-40)23-6-4-3-5-7-23/h3-9,13-14,21-22,24,28H,10-12,15-20H2,1-2H3,(H3,33,35,36).

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

4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 584.79 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)-1H-thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 155319683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).