N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

C25H32ClF3N6O — CID 170595315

About N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 170595315) has the molecular formula C25H32ClF3N6O and a molecular weight of 525.02 g/mol. Its IUPAC name is N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
• PubChem CID: 170595315
• Molecular Formula: C25H32ClF3N6O
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.23
• IUPAC Name: N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
• SMILES: CCCc1nc(-c2c(F)c(N)c(F)c(C)c2Cl)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12
• InChI: InChI=1S/C25H32ClF3N6O/c1-6-7-14-15-22(34-25(36-5)35-24(15)32-11-10-31-9-8-12(2)3)20(29)23(33-14)16-17(26)13(4)18(27)21(30)19(16)28/h12,31H,6-11,30H2,1-5H3,(H,32,34,35)
• InChIKey: GFVDCPIOQFAKKY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 97.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The IUPAC name of N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (CID 170595315) is N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.

What is the SMILES notation for N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The canonical SMILES for N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is CCCc1nc(-c2c(F)c(N)c(F)c(C)c2Cl)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12.

What is the InChIKey of N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The InChIKey is GFVDCPIOQFAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N6O/c1-6-7-14-15-22(34-25(36-5)35-24(15)32-11-10-31-9-8-12(2)3)20(29)23(33-14)16-17(26)13(4)18(27)21(30)19(16)28/h12,31H,6-11,30H2,1-5H3,(H,32,34,35).

What are the key properties of N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 525.02 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 170595315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).