7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine

C22H21ClF6N6O — CID 170594506

About 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine

7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170594506) has the molecular formula C22H21ClF6N6O and a molecular weight of 534.89 g/mol. Its IUPAC name is 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170594506
• Molecular Formula: C22H21ClF6N6O
• Molecular Weight: 534.89 g/mol
• Exact Mass: 534.14
• IUPAC Name: 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine
• SMILES: CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCC3CCN3)c12
• InChI: InChI=1S/C22H21ClF6N6O/c1-3-4-9-10-18(34-21(36-2)35-20(10)32-7-8-5-6-31-8)16(26)19(33-9)11-12(22(27,28)29)14(24)15(25)17(30)13(11)23/h8,31H,3-7,30H2,1-2H3,(H,32,34,35)
• InChIKey: APPYWDCYZFCITF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 97.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.89
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine (CID 170594506) is 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine is CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCC3CCN3)c12.

What is the InChIKey of 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is APPYWDCYZFCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N6O/c1-3-4-9-10-18(34-21(36-2)35-20(10)32-7-8-5-6-31-8)16(26)19(33-9)11-12(22(27,28)29)14(24)15(25)17(30)13(11)23/h8,31H,3-7,30H2,1-2H3,(H,32,34,35).

What are the key properties of 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine?

7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 534.89 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170594506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).