[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite

C31H43BrN7O4P — CID 175412641

About [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite

[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite (PubChem CID 175412641) has the molecular formula C31H43BrN7O4P and a molecular weight of 688.61 g/mol. Its IUPAC name is [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite.

Molecular Properties

• Compound Name: [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite
• PubChem CID: 175412641
• Molecular Formula: C31H43BrN7O4P
• Molecular Weight: 688.61 g/mol
• Exact Mass: 687.23
• IUPAC Name: [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2OP(OC)OC)n1
• InChI: InChI=1S/C31H43BrN7O4P/c1-21-7-8-25(29(17-21)43-44(41-5)42-6)34-30-24(32)20-33-31(36-30)35-26-18-22(2)27(19-28(26)40-4)39-11-9-23(10-12-39)38-15-13-37(3)14-16-38/h7-8,17-20,23H,9-16H2,1-6H3,(H2,33,34,35,36)
• InChIKey: AVLIFFVETVHXRC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 96.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	6.47
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 [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite?

The IUPAC name of [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite (CID 175412641) is [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite.

What is the SMILES notation for [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite?

The canonical SMILES for [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2OP(OC)OC)n1.

What is the InChIKey of [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite?

The InChIKey is AVLIFFVETVHXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BrN7O4P/c1-21-7-8-25(29(17-21)43-44(41-5)42-6)34-30-24(32)20-33-31(36-30)35-26-18-22(2)27(19-28(26)40-4)39-11-9-23(10-12-39)38-15-13-37(3)14-16-38/h7-8,17-20,23H,9-16H2,1-6H3,(H2,33,34,35,36).

What are the key properties of [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite?

[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite has a molecular weight of 688.61 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite is sourced from PubChem (CID 175412641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).