8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one

C20H21FN8O — CID 177194134

About 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one

8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one (PubChem CID 177194134) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one.

Molecular Properties

• Compound Name: 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
• PubChem CID: 177194134
• Molecular Formula: C20H21FN8O
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.18
• IUPAC Name: 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C13CC(C1)[C@@H](F)C3)CC(=O)N2C
• InChI: InChI=1S/C20H21FN8O/c1-11-3-16-23-10-24-29(16)8-14(11)25-19-22-7-15-18(26-19)28(9-17(30)27(15)2)20-4-12(5-20)13(21)6-20/h3,7-8,10,12-13H,4-6,9H2,1-2H3,(H,22,25,26)/t12?,13-,20?/m0/s1
• InChIKey: AXZIUKUQZDVZFO-BTTAGBNVSA-N
• XLogP: 2.24
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one?

The IUPAC name of 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one (CID 177194134) is 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one.

What is the SMILES notation for 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one?

The canonical SMILES for 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C13CC(C1)[C@@H](F)C3)CC(=O)N2C.

What is the InChIKey of 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one?

The InChIKey is AXZIUKUQZDVZFO-BTTAGBNVSA-N. The full InChI is InChI=1S/C20H21FN8O/c1-11-3-16-23-10-24-29(16)8-14(11)25-19-22-7-15-18(26-19)28(9-17(30)27(15)2)20-4-12(5-20)13(21)6-20/h3,7-8,10,12-13H,4-6,9H2,1-2H3,(H,22,25,26)/t12?,13-,20?/m0/s1.

What are the key properties of 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one?

8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one has a molecular weight of 408.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one is sourced from PubChem (CID 177194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).