5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

About 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 146622585) has the molecular formula C33H43BrN9OP and a molecular weight of 692.65 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID	146622585
Molecular Formula	C33H43BrN9OP
Molecular Weight	692.65 g/mol
Exact Mass	691.25
IUPAC Name	5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILES	CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChI	InChI=1S/C33H43BrN9OP/c1-6-22-19-27(29(44-3)20-28(22)43-13-9-23(10-14-43)42-17-15-41(2)16-18-42)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(31(26)45(4)5)36-12-11-35-25/h7-8,11-12,19-21,23H,6,9-10,13-18H2,1-5H3,(H2,37,38,39,40)
InChIKey	CCNCRKJSSVDWSH-UHFFFAOYSA-N
XLogP	5.82
TPSA	94.57 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 146622585) is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is CCNCRKJSSVDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BrN9OP/c1-6-22-19-27(29(44-3)20-28(22)43-13-9-23(10-14-43)42-17-15-41(2)16-18-42)39-33-37-21-24(34)32(40-33)38-26-8-7-25-30(31(26)45(4)5)36-12-11-35-25/h7-8,11-12,19-21,23H,6,9-10,13-18H2,1-5H3,(H2,37,38,39,40).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 692.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).