4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine

C32H46N7O4PS — CID 67052720

About 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine

4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine (PubChem CID 67052720) has the molecular formula C32H46N7O4PS and a molecular weight of 655.81 g/mol. Its IUPAC name is 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine
• PubChem CID: 67052720
• Molecular Formula: C32H46N7O4PS
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.31
• IUPAC Name: 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(Nc2ccc(P(C)(C)=O)cc2S(=O)(=O)C(C)C)ncn1
• InChI: InChI=1S/C32H46N7O4PS/c1-23(2)45(41,42)30-20-26(44(5,6)40)8-10-28(30)36-32-21-31(33-22-34-32)35-27-9-7-25(19-29(27)43-4)38-13-11-24(12-14-38)39-17-15-37(3)16-18-39/h7-10,19-24H,11-18H2,1-6H3,(H2,33,34,35,36)
• InChIKey: PNDITLWFACMWKV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine (CID 67052720) is 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(Nc2ccc(P(C)(C)=O)cc2S(=O)(=O)C(C)C)ncn1.

What is the InChIKey of 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine?

The InChIKey is PNDITLWFACMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N7O4PS/c1-23(2)45(41,42)30-20-26(44(5,6)40)8-10-28(30)36-32-21-31(33-22-34-32)35-27-9-7-25(19-29(27)43-4)38-13-11-24(12-14-38)39-17-15-37(3)16-18-39/h7-10,19-24H,11-18H2,1-6H3,(H2,33,34,35,36).

What are the key properties of 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine?

4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine has a molecular weight of 655.81 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-dimethylphosphoryl-2-propan-2-ylsulfonylphenyl)-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 67052720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).