6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C25H21F3N8O — CID 146759376

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C)c(C(F)(F)F)n4)cc3)c2n1
InChIInChI=1S/C25H21F3N8O/c1-35-12-18(33-24(35)25(26,27)28)15-5-3-14(4-6-15)11-36-22-17(10-32-36)9-29-21(34-22)19-20(16-7-8-16)30-13-31-23(19)37-2/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
InChIKeyRPCRUPSIGDDPIB-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.64
Rot. Bonds6

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 146759376) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID146759376
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C)c(C(F)(F)F)n4)cc3)c2n1
InChIInChI=1S/C25H21F3N8O/c1-35-12-18(33-24(35)25(26,27)28)15-5-3-14(4-6-15)11-36-22-17(10-32-36)9-29-21(34-22)19-20(16-7-8-16)30-13-31-23(19)37-2/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
InChIKeyRPCRUPSIGDDPIB-UHFFFAOYSA-N
XLogP4.64
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 146759376) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C)c(C(F)(F)F)n4)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is RPCRUPSIGDDPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-35-12-18(33-24(35)25(26,27)28)15-5-3-14(4-6-15)11-36-22-17(10-32-36)9-29-21(34-22)19-20(16-7-8-16)30-13-31-23(19)37-2/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 506.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-2-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 146759376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).