5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C38H47BrFN10O2P — CID 156695922

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156695922) has the molecular formula C38H47BrFN10O2P and a molecular weight of 805.74 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 156695922
• Molecular Formula: C38H47BrFN10O2P
• Molecular Weight: 805.74 g/mol
• Exact Mass: 804.28
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CCN(C(C)(C)CF)CC3)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C38H47BrFN10O2P/c1-37(2,24-40)50-17-11-38(12-18-50)9-15-49(16-10-38)31-20-32(52-4)30(19-26(31)25-21-44-48(3)23-25)46-36-43-22-27(39)35(47-36)45-29-8-7-28-33(42-14-13-41-28)34(29)53(5,6)51/h7-8,13-14,19-23H,9-12,15-18,24H2,1-6H3,(H2,43,45,46,47)
• InChIKey: FRZRMIPAYIRAHD-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.74
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
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 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 156695922) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-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-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CCN(C(C)(C)CF)CC3)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is FRZRMIPAYIRAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrFN10O2P/c1-37(2,24-40)50-17-11-38(12-18-50)9-15-49(16-10-38)31-20-32(52-4)30(19-26(31)25-21-44-48(3)23-25)46-36-43-22-27(39)35(47-36)45-29-8-7-28-33(42-14-13-41-28)34(29)53(5,6)51/h7-8,13-14,19-23H,9-12,15-18,24H2,1-6H3,(H2,43,45,46,47).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 805.74 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156695922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).