1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

C54H42F6N20O4 — CID 118499506

About 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118499506) has the molecular formula C54H42F6N20O4 and a molecular weight of 1149.05 g/mol. Its IUPAC name is 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• PubChem CID: 118499506
• Molecular Formula: C54H42F6N20O4
• Molecular Weight: 1149.05 g/mol
• Exact Mass: 1148.36
• IUPAC Name: 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
• SMILES: O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1
• InChI: InChI=1S/2C27H21F3N10O2/c2*28-27(29,30)42-21-8-9-23(40-17-34-36-37-40)20(11-21)12-31-25-22-15-39(35-26(22)33-16-32-25)14-19-6-4-18(5-7-19)13-38-10-2-1-3-24(38)41/h2*1-11,15-17H,12-14H2,(H,31,32,33,35)
• InChIKey: IGFYIEWONOFNHH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 260.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.05
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118499506) is 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

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

The canonical SMILES for 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1.

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

The InChIKey is IGFYIEWONOFNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21F3N10O2/c2*28-27(29,30)42-21-8-9-23(40-17-34-36-37-40)20(11-21)12-31-25-22-15-39(35-26(22)33-16-32-25)14-19-6-4-18(5-7-19)13-38-10-2-1-3-24(38)41/h2*1-11,15-17H,12-14H2,(H,31,32,33,35).

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

1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 1149.05 g/mol, XLogP of 7.14, 18 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118499506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).