1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

C50H40Cl2N18O2 — CID 118499466

About 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118499466) has the molecular formula C50H40Cl2N18O2 and a molecular weight of 995.90 g/mol. Its IUPAC name is 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• PubChem CID: 118499466
• Molecular Formula: C50H40Cl2N18O2
• Molecular Weight: 995.90 g/mol
• Exact Mass: 994.30
• IUPAC Name: 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• SMILES: O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1
• InChI: InChI=1S/2C25H20ClN9O/c2*26-19-8-9-22-30-21(31-35(22)14-19)11-27-24-20-15-34(32-25(20)29-16-28-24)13-18-6-4-17(5-7-18)12-33-10-2-1-3-23(33)36/h2*1-10,14-16H,11-13H2,(H,27,28,29,32)
• InChIKey: VNESVORUIWDTPI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 215.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.90
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The IUPAC name of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118499466) is 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

What is the SMILES notation for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The canonical SMILES for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1.

What is the InChIKey of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

The InChIKey is VNESVORUIWDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20ClN9O/c2*26-19-8-9-22-30-21(31-35(22)14-19)11-27-24-20-15-34(32-25(20)29-16-28-24)13-18-6-4-17(5-7-18)12-33-10-2-1-3-23(33)36/h2*1-10,14-16H,11-13H2,(H,27,28,29,32).

What are the key properties of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?

1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 995.90 g/mol, XLogP of 6.79, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118499466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).