2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C38H48BrN10O2P — CID 163782694

About 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 163782694) has the molecular formula C38H48BrN10O2P and a molecular weight of 787.75 g/mol. Its IUPAC name is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 163782694
• Molecular Formula: C38H48BrN10O2P
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.29
• IUPAC Name: 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: C/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC2(CCN(CC3CC3)CC2)CC1
• InChI: InChI=1S/C38H48BrN10O2P/c1-41-22-26(21-40)27-19-31(33(51-2)20-32(27)49-17-11-38(12-18-49)9-15-48(16-10-38)24-25-5-6-25)46-37-44-23-28(39)36(47-37)45-30-8-7-29-34(43-14-13-42-29)35(30)52(3,4)50/h7-8,13-14,19-23,25H,5-6,9-12,15-18,24,40H2,1-4H3,(H2,44,45,46,47)/b26-21?,41-22+
• InChIKey: JEEVAEMAKHJABV-GIAADKECSA-N
• XLogP: 7.02
• TPSA: 146.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 163782694) is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is C/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC2(CCN(CC3CC3)CC2)CC1.

What is the InChIKey of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is JEEVAEMAKHJABV-GIAADKECSA-N. The full InChI is InChI=1S/C38H48BrN10O2P/c1-41-22-26(21-40)27-19-31(33(51-2)20-32(27)49-17-11-38(12-18-49)9-15-48(16-10-38)24-25-5-6-25)46-37-44-23-28(39)36(47-37)45-30-8-7-29-34(43-14-13-42-29)35(30)52(3,4)50/h7-8,13-14,19-23,25H,5-6,9-12,15-18,24,40H2,1-4H3,(H2,44,45,46,47)/b26-21?,41-22+.

What are the key properties of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 787.75 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163782694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).