3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one

C21H25N9O2 — CID 171101039

About 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one

3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 171101039) has the molecular formula C21H25N9O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one
• PubChem CID: 171101039
• Molecular Formula: C21H25N9O2
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.21
• IUPAC Name: 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one
• SMILES: Cc1cnc(NC[C@H](CCO)CNc2ccc(-n3c(=O)n(C)c4cccnc43)cn2)nn1
• InChI: InChI=1S/C21H25N9O2/c1-14-10-25-20(28-27-14)26-12-15(7-9-31)11-23-18-6-5-16(13-24-18)30-19-17(4-3-8-22-19)29(2)21(30)32/h3-6,8,10,13,15,31H,7,9,11-12H2,1-2H3,(H,23,24)(H,25,26,28)/t15-/m1/s1
• InChIKey: GHEVTTNKOMIPSU-OAHLLOKOSA-N
• XLogP: 1.14
• TPSA: 135.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one?

The IUPAC name of 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one (CID 171101039) is 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one is Cc1cnc(NC[C@H](CCO)CNc2ccc(-n3c(=O)n(C)c4cccnc43)cn2)nn1.

What is the InChIKey of 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one?

The InChIKey is GHEVTTNKOMIPSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N9O2/c1-14-10-25-20(28-27-14)26-12-15(7-9-31)11-23-18-6-5-16(13-24-18)30-19-17(4-3-8-22-19)29(2)21(30)32/h3-6,8,10,13,15,31H,7,9,11-12H2,1-2H3,(H,23,24)(H,25,26,28)/t15-/m1/s1.

What are the key properties of 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one?

3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 435.49 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-4-hydroxy-2-[[(6-methyl-1,2,4-triazin-3-yl)amino]methyl]butyl]amino]-3-pyridinyl]-1-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 171101039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).