4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine

C35H44N9O2P — CID 155426960

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine (PubChem CID 155426960) has the molecular formula C35H44N9O2P and a molecular weight of 653.77 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine
• PubChem CID: 155426960
• Molecular Formula: C35H44N9O2P
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.34
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine
• SMILES: CC#Cc1cnc(Nc2cc(C)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1P(C)(C)=O
• InChI: InChI=1S/C35H44N9O2P/c1-7-8-25-23-38-35(41-34(25)39-28-10-9-27-32(37-14-13-36-27)33(28)47(5,6)45)40-29-21-24(2)30(22-31(29)46-4)44-15-11-26(12-16-44)43-19-17-42(3)18-20-43/h9-10,13-14,21-23,26H,11-12,15-20H2,1-6H3,(H2,38,39,40,41)
• InChIKey: QCZBXXWIFWXCBL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine (CID 155426960) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine is CC#Cc1cnc(Nc2cc(C)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1P(C)(C)=O.

What is the InChIKey of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine?

The InChIKey is QCZBXXWIFWXCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N9O2P/c1-7-8-25-23-38-35(41-34(25)39-28-10-9-27-32(37-14-13-36-27)33(28)47(5,6)45)40-29-21-24(2)30(22-31(29)46-4)44-15-11-26(12-16-44)43-19-17-42(3)18-20-43/h9-10,13-14,21-23,26H,11-12,15-20H2,1-6H3,(H2,38,39,40,41).

What are the key properties of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine?

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine has a molecular weight of 653.77 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-prop-1-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 155426960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).