9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

C21H25F2N9O — CID 176684559

About 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (PubChem CID 176684559) has the molecular formula C21H25F2N9O and a molecular weight of 457.49 g/mol. Its IUPAC name is 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.

Molecular Properties

• Compound Name: 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
• PubChem CID: 176684559
• Molecular Formula: C21H25F2N9O
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.22
• IUPAC Name: 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CCN(C(C)C)CC1(F)F)c(=O)n2C
• InChI: InChI=1S/C21H25F2N9O/c1-12(2)30-6-5-16(21(22,23)10-30)32-18-15(29(4)20(32)33)8-24-19(28-18)27-14-9-31-17(7-13(14)3)25-11-26-31/h7-9,11-12,16H,5-6,10H2,1-4H3,(H,24,27,28)/t16-/m0/s1
• InChIKey: VQQHIVOXIFWEHA-INIZCTEOSA-N
• XLogP: 2.52
• TPSA: 98.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The IUPAC name of 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (CID 176684559) is 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.

What is the SMILES notation for 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The canonical SMILES for 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CCN(C(C)C)CC1(F)F)c(=O)n2C.

What is the InChIKey of 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

The InChIKey is VQQHIVOXIFWEHA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F2N9O/c1-12(2)30-6-5-16(21(22,23)10-30)32-18-15(29(4)20(32)33)8-24-19(28-18)27-14-9-31-17(7-13(14)3)25-11-26-31/h7-9,11-12,16H,5-6,10H2,1-4H3,(H,24,27,28)/t16-/m0/s1.

What are the key properties of 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?

9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one has a molecular weight of 457.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is sourced from PubChem (CID 176684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).