7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one

C29H33F3N6O2 — CID 166058275

IUPAC7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1nccc(C(F)(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C3CC3)c3nn(C)cc3C2C)CC1
InChIInChI=1S/C29H33F3N6O2/c1-18-23-17-35(2)34-26(23)37(16-20-6-4-5-7-22(20)19-8-9-19)28(39)38(18)21-11-14-36(15-12-21)25-24(29(30,31)32)10-13-33-27(25)40-3/h4-7,10,13,17-19,21H,8-9,11-12,14-16H2,1-3H3
InChIKeyVQVZGOUPGACKPC-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.89
Rot. Bonds6

About 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one

7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 166058275) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID166058275
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1nccc(C(F)(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C3CC3)c3nn(C)cc3C2C)CC1
InChIInChI=1S/C29H33F3N6O2/c1-18-23-17-35(2)34-26(23)37(16-20-6-4-5-7-22(20)19-8-9-19)28(39)38(18)21-11-14-36(15-12-21)25-24(29(30,31)32)10-13-33-27(25)40-3/h4-7,10,13,17-19,21H,8-9,11-12,14-16H2,1-3H3
InChIKeyVQVZGOUPGACKPC-UHFFFAOYSA-N
XLogP5.89
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one with MolForge

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Related Compounds

(4R)-5-[1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620249
(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150396276
1-cyclopropyl-4-[(2-cyclopropylphenyl)methyl]-6-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-7-methyl-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 166058229
(4S)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2,4-dimethyl-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620054
(4S)-2-cyclopropyl-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620194
3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331656
N-[1-[3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrazol-4-yl]ethyl]-1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-amine
CID 166058375
1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile
CID 166058308
(4R)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 142620128
1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 155284135
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917
6-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydropyrazolo[4,5-d]pyrimidin-5-one
CID 166058328

Frequently Asked Questions

What is the IUPAC name of 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 166058275) is 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one is COc1nccc(C(F)(F)F)c1N1CCC(N2C(=O)N(Cc3ccccc3C3CC3)c3nn(C)cc3C2C)CC1.
What is the InChIKey of 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is VQVZGOUPGACKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-18-23-17-35(2)34-26(23)37(16-20-6-4-5-7-22(20)19-8-9-19)28(39)38(18)21-11-14-36(15-12-21)25-24(29(30,31)32)10-13-33-27(25)40-3/h4-7,10,13,17-19,21H,8-9,11-12,14-16H2,1-3H3.
What are the key properties of 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 554.62 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-cyclopropylphenyl)methyl]-5-[1-[2-methoxy-4-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 166058275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).