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

C38H49BrN9O2P — CID 166504334

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

5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 166504334) has the molecular formula C38H49BrN9O2P and a molecular weight of 774.75 g/mol. Its IUPAC name is 5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166504334
• Molecular Formula: C38H49BrN9O2P
• Molecular Weight: 774.75 g/mol
• Exact Mass: 773.29
• IUPAC Name: 5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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(Nc3ccc(-c4ncc(C5CC5)cn4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C38H49BrN9O2P/c1-6-25-19-32(34(50-3)21-33(25)48-13-11-29(12-14-48)47-17-15-46(2)16-18-47)44-38-42-24-30(39)37(45-38)43-31-10-9-27(20-35(31)51(4,5)49)36-40-22-28(23-41-36)26-7-8-26/h9-10,19-24,26,29H,6-8,11-18H2,1-5H3,(H2,42,43,44,45)
• InChIKey: JQIDVMVGKZNQHB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.75
LogP ≤ 5	7.10
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-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 166504334) is 5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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(Nc3ccc(-c4ncc(C5CC5)cn4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is JQIDVMVGKZNQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49BrN9O2P/c1-6-25-19-32(34(50-3)21-33(25)48-13-11-29(12-14-48)47-17-15-46(2)16-18-47)44-38-42-24-30(39)37(45-38)43-31-10-9-27(20-35(31)51(4,5)49)36-40-22-28(23-41-36)26-7-8-26/h9-10,19-24,26,29H,6-8,11-18H2,1-5H3,(H2,42,43,44,45).

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

5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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 774.75 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-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 166504334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).