[4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone

C30H35N7O2 — CID 130311005

About [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone

[4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (PubChem CID 130311005) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
• PubChem CID: 130311005
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
• SMILES: CNC1CN(C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C)cc6)CC5)cccn4n3)cc2)C1
• InChI: InChI=1S/C30H35N7O2/c1-21-5-9-23(10-6-21)30(20-38)13-16-35(17-14-30)26-4-3-15-37-27(26)33-29(34-37)32-24-11-7-22(8-12-24)28(39)36-18-25(19-36)31-2/h3-12,15,25,31,38H,13-14,16-20H2,1-2H3,(H,32,34)
• InChIKey: VAGSSOTVYNAJII-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 98.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?

The IUPAC name of [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (CID 130311005) is [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone.

What is the SMILES notation for [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?

The canonical SMILES for [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone is CNC1CN(C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(C)cc6)CC5)cccn4n3)cc2)C1.

What is the InChIKey of [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?

The InChIKey is VAGSSOTVYNAJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-21-5-9-23(10-6-21)30(20-38)13-16-35(17-14-30)26-4-3-15-37-27(26)33-29(34-37)32-24-11-7-22(8-12-24)28(39)36-18-25(19-36)31-2/h3-12,15,25,31,38H,13-14,16-20H2,1-2H3,(H,32,34).

What are the key properties of [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?

[4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone has a molecular weight of 525.66 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 130311005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).