5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C35H46BrN8O2P — CID 155591513

About 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155591513) has the molecular formula C35H46BrN8O2P and a molecular weight of 721.69 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155591513
• Molecular Formula: C35H46BrN8O2P
• Molecular Weight: 721.69 g/mol
• Exact Mass: 720.27
• IUPAC Name: 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCCCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)c(C)c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H46BrN8O2P/c1-23-10-11-29(33(24(23)2)47(5,6)45)39-34-28(36)21-37-35(41-34)40-30-18-27(25-20-38-42(3)22-25)31(19-32(30)46-4)44-16-12-26(13-17-44)43-14-8-7-9-15-43/h10-11,18-22,26H,7-9,12-17H2,1-6H3,(H2,37,39,40,41)
• InChIKey: BSAANDGAVQVNGP-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.69
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155591513) is 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCCCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)c(C)c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is BSAANDGAVQVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46BrN8O2P/c1-23-10-11-29(33(24(23)2)47(5,6)45)39-34-28(36)21-37-35(41-34)40-30-18-27(25-20-38-42(3)22-25)31(19-32(30)46-4)44-16-12-26(13-17-44)43-14-8-7-9-15-43/h10-11,18-22,26H,7-9,12-17H2,1-6H3,(H2,37,39,40,41).

What are the key properties of 5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 721.69 g/mol, XLogP of 7.45, 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-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155591513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).