1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C22H20F3N5O — CID 147862763

About 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 147862763) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 147862763
• Molecular Formula: C22H20F3N5O
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.16
• IUPAC Name: 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cc(N2CCc3nc(N)ncc3C2)cc(C(=O)Cc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C22H20F3N5O/c1-13-7-17(30-6-5-18-15(12-30)11-27-21(26)29-18)10-19(28-13)20(31)9-14-3-2-4-16(8-14)22(23,24)25/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,26,27,29)
• InChIKey: HXALWKVDZWFECO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 147862763) is 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1cc(N2CCc3nc(N)ncc3C2)cc(C(=O)Cc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is HXALWKVDZWFECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-7-17(30-6-5-18-15(12-30)11-27-21(26)29-18)10-19(28-13)20(31)9-14-3-2-4-16(8-14)22(23,24)25/h2-4,7-8,10-11H,5-6,9,12H2,1H3,(H2,26,27,29).

What are the key properties of 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 427.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 147862763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).