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

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

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155240233) has the molecular formula C32H43N10O2P and a molecular weight of 630.74 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
PubChem CID	155240233
Molecular Formula	C32H43N10O2P
Molecular Weight	630.74 g/mol
Exact Mass	630.33
IUPAC Name	4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
SMILES	CCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChI	InChI=1S/C32H43N10O2P/c1-6-44-31-26(21-22(2)30(39-31)42-15-10-23(11-16-42)41-19-17-40(3)18-20-41)37-32-35-12-9-27(38-32)36-25-8-7-24-28(34-14-13-33-24)29(25)45(4,5)43/h7-9,12-14,21,23H,6,10-11,15-20H2,1-5H3,(H2,35,36,37,38)
InChIKey	KTTSWOVIMJJUPW-UHFFFAOYSA-N
XLogP	4.47
TPSA	124.53 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 155240233) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is CCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

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

The InChIKey is KTTSWOVIMJJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N10O2P/c1-6-44-31-26(21-22(2)30(39-31)42-15-10-23(11-16-42)41-19-17-40(3)18-20-41)37-32-35-12-9-27(38-32)36-25-8-7-24-28(34-14-13-33-24)29(25)45(4,5)43/h7-9,12-14,21,23H,6,10-11,15-20H2,1-5H3,(H2,35,36,37,38).

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

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 630.74 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-ethoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).