2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

C28H22F4N4O3 — CID 67065371

About 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 67065371) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 67065371
• Molecular Formula: C28H22F4N4O3
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: Cc1nc(N)nc2c1C(=O)NC(c1ccc(F)cc1-c1cccc(COc3ccc(OC(F)(F)F)cc3)c1)C2
• InChI: InChI=1S/C28H22F4N4O3/c1-15-25-24(36-27(33)34-15)13-23(35-26(25)37)21-10-5-18(29)12-22(21)17-4-2-3-16(11-17)14-38-19-6-8-20(9-7-19)39-28(30,31)32/h2-12,23H,13-14H2,1H3,(H,35,37)(H2,33,34,36)
• InChIKey: CJGOSGGILCJDIG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (CID 67065371) is 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is Cc1nc(N)nc2c1C(=O)NC(c1ccc(F)cc1-c1cccc(COc3ccc(OC(F)(F)F)cc3)c1)C2.

What is the InChIKey of 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is CJGOSGGILCJDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c1-15-25-24(36-27(33)34-15)13-23(35-26(25)37)21-10-5-18(29)12-22(21)17-4-2-3-16(11-17)14-38-19-6-8-20(9-7-19)39-28(30,31)32/h2-12,23H,13-14H2,1H3,(H,35,37)(H2,33,34,36).

What are the key properties of 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?

2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 538.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[4-fluoro-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 67065371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).