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

C29H36ClN8O2P — CID 166634799

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

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 166634799) has the molecular formula C29H36ClN8O2P and a molecular weight of 595.09 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 166634799
• Molecular Formula: C29H36ClN8O2P
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.24
• IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C29H36ClN8O2P/c1-37(2)20-10-12-38(13-11-20)25-15-26(40-3)24(14-21(25)19-16-32-33-17-19)35-29-31-18-22(30)28(36-29)34-23-8-6-7-9-27(23)41(4,5)39/h6-9,14-18,20H,10-13H2,1-5H3,(H,32,33)(H2,31,34,35,36)
• InChIKey: GMJXMJWNDVXZDV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	5.79
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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 166634799) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is GMJXMJWNDVXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN8O2P/c1-37(2)20-10-12-38(13-11-20)25-15-26(40-3)24(14-21(25)19-16-32-33-17-19)35-29-31-18-22(30)28(36-29)34-23-8-6-7-9-27(23)41(4,5)39/h6-9,14-18,20H,10-13H2,1-5H3,(H,32,33)(H2,31,34,35,36).

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

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 595.09 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1H-pyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).