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

C24H21F2N9O — CID 151101725

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)F)n(C)n4)cc3)c2n1
InChIInChI=1S/C24H21F2N9O/c1-34-23(19(25)26)31-20(33-34)15-5-3-13(4-6-15)11-35-22-16(10-30-35)9-27-21(32-22)17-18(14-7-8-14)28-12-29-24(17)36-2/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3
InChIKeyMOGKCHHZWMLPOC-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.95
Rot. Bonds7

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 151101725) has the molecular formula C24H21F2N9O and a molecular weight of 489.49 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID151101725
Molecular FormulaC24H21F2N9O
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)F)n(C)n4)cc3)c2n1
InChIInChI=1S/C24H21F2N9O/c1-34-23(19(25)26)31-20(33-34)15-5-3-13(4-6-15)11-35-22-16(10-30-35)9-27-21(32-22)17-18(14-7-8-14)28-12-29-24(17)36-2/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3
InChIKeyMOGKCHHZWMLPOC-UHFFFAOYSA-N
XLogP3.95
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazol-2-yl]ethanol
CID 175625094
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762884
[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazol-4-yl]methanol
CID 147222784
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 151526121
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762882
1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
CID 147978650
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid
CID 175151756
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile
CID 171762866
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine
CID 171762914
6-(4,6-dimethoxypyrimidin-5-yl)-1-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762926
6-[4-cyclopropyl-6-(oxolan-3-yloxy)pyrimidin-5-yl]-1-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762887
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 170707363

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 151101725) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)F)n(C)n4)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is MOGKCHHZWMLPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N9O/c1-34-23(19(25)26)31-20(33-34)15-5-3-13(4-6-15)11-35-22-16(10-30-35)9-27-21(32-22)17-18(14-7-8-14)28-12-29-24(17)36-2/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 489.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 151101725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).