5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C27H31ClN7O2P — CID 56966977

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 56966977) has the molecular formula C27H31ClN7O2P and a molecular weight of 552.02 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 56966977
• Molecular Formula: C27H31ClN7O2P
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.20
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(-c2cnn(C3CCNCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C27H31ClN7O2P/c1-37-24-14-18(19-15-31-35(17-19)20-10-12-29-13-11-20)8-9-22(24)33-27-30-16-21(28)26(34-27)32-23-6-4-5-7-25(23)38(2,3)36/h4-9,14-17,20,29H,10-13H2,1-3H3,(H2,30,32,33,34)
• InChIKey: YUEGRPWDOBJWDW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
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-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 56966977) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(-c2cnn(C3CCNCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is YUEGRPWDOBJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN7O2P/c1-37-24-14-18(19-15-31-35(17-19)20-10-12-29-13-11-20)8-9-22(24)33-27-30-16-21(28)26(34-27)32-23-6-4-5-7-25(23)38(2,3)36/h4-9,14-17,20,29H,10-13H2,1-3H3,(H2,30,32,33,34).

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 552.02 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 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-[2-methoxy-4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56966977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).