N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

C23H20F3N7O — CID 23400240

IUPACN-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1cc(C(F)(F)F)cc(-n2ncc3c(Nc4cc(C(=O)NC5CC5)ccc4C)ncnc32)n1
InChIInChI=1S/C23H20F3N7O/c1-12-3-4-14(22(34)31-16-5-6-16)8-18(12)32-20-17-10-29-33(21(17)28-11-27-20)19-9-15(23(24,25)26)7-13(2)30-19/h3-4,7-11,16H,5-6H2,1-2H3,(H,31,34)(H,27,28,32)
InChIKeyCWWUOYXWRFRXII-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.48
Rot. Bonds5

About N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 23400240) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID23400240
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC NameN-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1cc(C(F)(F)F)cc(-n2ncc3c(Nc4cc(C(=O)NC5CC5)ccc4C)ncnc32)n1
InChIInChI=1S/C23H20F3N7O/c1-12-3-4-14(22(34)31-16-5-6-16)8-18(12)32-20-17-10-29-33(21(17)28-11-27-20)19-9-15(23(24,25)26)7-13(2)30-19/h3-4,7-11,16H,5-6H2,1-2H3,(H,31,34)(H,27,28,32)
InChIKeyCWWUOYXWRFRXII-UHFFFAOYSA-N
XLogP4.48
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400212
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
CID 23400146
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
N-(2,5-dimethylpyrazol-3-yl)-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400195
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 23400178
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
3-[[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 142834006
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
tert-butyl 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59788193
N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10251577

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 23400240) is N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is Cc1cc(C(F)(F)F)cc(-n2ncc3c(Nc4cc(C(=O)NC5CC5)ccc4C)ncnc32)n1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is CWWUOYXWRFRXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/c1-12-3-4-14(22(34)31-16-5-6-16)8-18(12)32-20-17-10-29-33(21(17)28-11-27-20)19-9-15(23(24,25)26)7-13(2)30-19/h3-4,7-11,16H,5-6H2,1-2H3,(H,31,34)(H,27,28,32).
What are the key properties of N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 467.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 23400240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).