5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C31H35BrN9O4P — CID 175105946

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 175105946) has the molecular formula C31H35BrN9O4P and a molecular weight of 708.56 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 175105946
• Molecular Formula: C31H35BrN9O4P
• Molecular Weight: 708.56 g/mol
• Exact Mass: 707.17
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COC[C@]1(c2cc(OC)c(Nc3ncc(Br)c(Nc4ccc5nccnc5c4P(C)(C)=O)n3)cc2-c2cnn(C)c2)CNCCO1
• InChI: InChI=1S/C31H35BrN9O4P/c1-41-16-19(14-37-41)20-12-25(26(44-3)13-21(20)31(18-43-2)17-33-10-11-45-31)39-30-36-15-22(32)29(40-30)38-24-7-6-23-27(35-9-8-34-23)28(24)46(4,5)42/h6-9,12-16,33H,10-11,17-18H2,1-5H3,(H2,36,38,39,40)/t31-/m0/s1
• InChIKey: CXUMGBBWNXSPJA-HKBQPEDESA-N
• XLogP: 4.79
• TPSA: 150.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 175105946) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COC[C@]1(c2cc(OC)c(Nc3ncc(Br)c(Nc4ccc5nccnc5c4P(C)(C)=O)n3)cc2-c2cnn(C)c2)CNCCO1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is CXUMGBBWNXSPJA-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35BrN9O4P/c1-41-16-19(14-37-41)20-12-25(26(44-3)13-21(20)31(18-43-2)17-33-10-11-45-31)39-30-36-15-22(32)29(40-30)38-24-7-6-23-27(35-9-8-34-23)28(24)46(4,5)42/h6-9,12-16,33H,10-11,17-18H2,1-5H3,(H2,36,38,39,40)/t31-/m0/s1.

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 708.56 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175105946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).