5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C31H39ClN7OPS — CID 146622832

About 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 146622832) has the molecular formula C31H39ClN7OPS and a molecular weight of 624.20 g/mol. Its IUPAC name is 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146622832
• Molecular Formula: C31H39ClN7OPS
• Molecular Weight: 624.20 g/mol
• Exact Mass: 623.24
• IUPAC Name: 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3sccc3c2P(C)C)n1
• InChI: InChI=1S/C31H39ClN7OPS/c1-37-14-16-39(17-15-37)21-9-12-38(13-10-21)22-5-6-25(27(19-22)40-2)35-31-33-20-24(32)30(36-31)34-26-7-8-28-23(11-18-42-28)29(26)41(3)4/h5-8,11,18-21H,9-10,12-17H2,1-4H3,(H2,33,34,35,36)
• InChIKey: BWGRULAVDYIXBE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.20
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 146622832) is 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3sccc3c2P(C)C)n1.

What is the InChIKey of 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is BWGRULAVDYIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN7OPS/c1-37-14-16-39(17-15-37)21-9-12-38(13-10-21)22-5-6-25(27(19-22)40-2)35-31-33-20-24(32)30(36-31)34-26-7-8-28-23(11-18-42-28)29(26)41(3)4/h5-8,11,18-21H,9-10,12-17H2,1-4H3,(H2,33,34,35,36).

What are the key properties of 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 624.20 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).