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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1
InChIInChI=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)
InChIKeyIGFYIEWONOFNHH-UHFFFAOYSA-N
MW1149.05 g/mol
LogP7.14
Rot. Bonds18

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 Name1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID118499506
Molecular FormulaC54H42F6N20O4
Molecular Weight1149.05 g/mol
Exact Mass1148.36
IUPAC Name1-[[4-[[4-[[2-(tetrazol-1-yl)-5-(trifluoromethoxy)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1.O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(OC(F)(F)F)ccc4-n4cnnn4)ncnc3n2)cc1
InChIInChI=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)
InChIKeyIGFYIEWONOFNHH-UHFFFAOYSA-N
XLogP7.14
TPSA260.92 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.05
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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

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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).

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