2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C35H43BrFN10O2P — CID 174040033

About 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 174040033) has the molecular formula C35H43BrFN10O2P and a molecular weight of 765.67 g/mol. Its IUPAC name is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 174040033
• Molecular Formula: C35H43BrFN10O2P
• Molecular Weight: 765.67 g/mol
• Exact Mass: 764.25
• IUPAC Name: 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-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)cc1N1CCC(N2CCC(F)CC2)CC1
• InChI: InChI=1S/C35H43BrFN10O2P/c1-39-20-22(19-38)25-17-29(31(49-2)18-30(25)47-15-9-24(10-16-47)46-13-7-23(37)8-14-46)44-35-42-21-26(36)34(45-35)43-28-6-5-27-32(41-12-11-40-27)33(28)50(3,4)48/h5-6,11-12,17-21,23-24H,7-10,13-16,38H2,1-4H3,(H2,42,43,44,45)/b22-19?,39-20+
• InChIKey: WKRHTPAMPKOHMR-OLZMFROWSA-N
• XLogP: 6.33
• TPSA: 146.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.67
LogP ≤ 5	6.33
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-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 174040033) is 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-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)cc1N1CCC(N2CCC(F)CC2)CC1.

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

The InChIKey is WKRHTPAMPKOHMR-OLZMFROWSA-N. The full InChI is InChI=1S/C35H43BrFN10O2P/c1-39-20-22(19-38)25-17-29(31(49-2)18-30(25)47-15-9-24(10-16-47)46-13-7-23(37)8-14-46)44-35-42-21-26(36)34(45-35)43-28-6-5-27-32(41-12-11-40-27)33(28)50(3,4)48/h5-6,11-12,17-21,23-24H,7-10,13-16,38H2,1-4H3,(H2,42,43,44,45)/b22-19?,39-20+.

What are the key properties of 2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-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-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 765.67 g/mol, XLogP of 6.33, 10 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-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).