4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C33H35N10O3P — CID 164883687

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164883687) has the molecular formula C33H35N10O3P and a molecular weight of 650.68 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 164883687
• Molecular Formula: C33H35N10O3P
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.26
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2C[C@H]3CC[C@@H](C2)O3)c(-c2cnn(C)c2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C33H35N10O3P/c1-42-16-19(15-37-42)23-13-26(28(45-2)14-27(23)43-17-20-5-6-21(18-43)46-20)39-33-40-31-22(9-10-36-31)32(41-33)38-25-8-7-24-29(35-12-11-34-24)30(25)47(3,4)44/h7-16,20-21H,5-6,17-18H2,1-4H3,(H3,36,38,39,40,41)/t20-,21+
• InChIKey: UJMNUEIRWOEOIR-OYRHEFFESA-N
• XLogP: 5.41
• TPSA: 148.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164883687) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2C[C@H]3CC[C@@H](C2)O3)c(-c2cnn(C)c2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2cc[nH]c2n1.

What is the InChIKey of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is UJMNUEIRWOEOIR-OYRHEFFESA-N. The full InChI is InChI=1S/C33H35N10O3P/c1-42-16-19(15-37-42)23-13-26(28(45-2)14-27(23)43-17-20-5-6-21(18-43)46-20)39-33-40-31-22(9-10-36-31)32(41-33)38-25-8-7-24-29(35-12-11-34-24)30(25)47(3,4)44/h7-16,20-21H,5-6,17-18H2,1-4H3,(H3,36,38,39,40,41)/t20-,21+.

What are the key properties of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 650.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164883687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).