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

C21H21ClF6N6O — CID 170594240

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

N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine (PubChem CID 170594240) has the molecular formula C21H21ClF6N6O and a molecular weight of 522.88 g/mol. Its IUPAC name is N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine
• PubChem CID: 170594240
• Molecular Formula: C21H21ClF6N6O
• Molecular Weight: 522.88 g/mol
• Exact Mass: 522.14
• IUPAC Name: N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine
• SMILES: CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCCNC)c12
• InChI: InChI=1S/C21H21ClF6N6O/c1-4-5-8-9-17(33-20(35-3)34-19(9)31-7-6-30-2)15(25)18(32-8)10-11(21(26,27)28)13(23)14(24)16(29)12(10)22/h30H,4-7,29H2,1-3H3,(H,31,33,34)
• InChIKey: YYWPNIJCTCZBSV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 97.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.88
LogP ≤ 5	4.96
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine (CID 170594240) is N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine.

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

The canonical SMILES for N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine is CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCCNC)c12.

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

The InChIKey is YYWPNIJCTCZBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF6N6O/c1-4-5-8-9-17(33-20(35-3)34-19(9)31-7-6-30-2)15(25)18(32-8)10-11(21(26,27)28)13(23)14(24)16(29)12(10)22/h30H,4-7,29H2,1-3H3,(H,31,33,34).

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

N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine has a molecular weight of 522.88 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 170594240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).