5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

C27H33ClN9O2P — CID 165395047

About 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 165395047) has the molecular formula C27H33ClN9O2P and a molecular weight of 582.05 g/mol. Its IUPAC name is 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 165395047
• Molecular Formula: C27H33ClN9O2P
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.22
• IUPAC Name: 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: COc1nc(N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C27H33ClN9O2P/c1-16-14-37(15-17(2)36(16)3)22-10-9-21(26(34-22)39-4)33-27-31-13-18(28)25(35-27)32-20-8-7-19-23(30-12-11-29-19)24(20)40(5,6)38/h7-13,16-17H,14-15H2,1-6H3,(H2,31,32,33,35)/t16-,17+
• InChIKey: JHECWFWCPOJJRV-CALCHBBNSA-N
• XLogP: 4.74
• TPSA: 121.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	4.74
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 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 165395047) is 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is COc1nc(N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is JHECWFWCPOJJRV-CALCHBBNSA-N. The full InChI is InChI=1S/C27H33ClN9O2P/c1-16-14-37(15-17(2)36(16)3)22-10-9-21(26(34-22)39-4)33-27-31-13-18(28)25(35-27)32-20-8-7-19-23(30-12-11-29-19)24(20)40(5,6)38/h7-13,16-17H,14-15H2,1-6H3,(H2,31,32,33,35)/t16-,17+.

What are the key properties of 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 582.05 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 165395047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).