5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

C28H38ClN8OP — CID 166632620

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 166632620) has the molecular formula C28H38ClN8OP and a molecular weight of 569.09 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 166632620
• Molecular Formula: C28H38ClN8OP
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.26
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cnc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C28H38ClN8OP/c1-20-17-21(18-30-27(20)37-11-9-22(10-12-37)36-15-13-35(2)14-16-36)32-28-31-19-23(29)26(34-28)33-24-7-5-6-8-25(24)39(3,4)38/h5-8,17-19,22H,9-16H2,1-4H3,(H2,31,32,33,34)
• InChIKey: OLKRLSAMGXNHHB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	4.78
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-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 166632620) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cnc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is OLKRLSAMGXNHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN8OP/c1-20-17-21(18-30-27(20)37-11-9-22(10-12-37)36-15-13-35(2)14-16-36)32-28-31-19-23(29)26(34-28)33-24-7-5-6-8-25(24)39(3,4)38/h5-8,17-19,22H,9-16H2,1-4H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 569.09 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166632620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).