3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C28H26F3N7O2 — CID 71460955

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H26F3N7O2/c1-2-22(39)37-12-4-7-21(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-5-3-6-19(13-18)27(40)33-14-17-8-10-20(11-9-17)28(29,30)31/h2-3,5-6,8-11,13,16,21H,1,4,7,12,14-15H2,(H,33,40)(H2,32,34,35)/t21-/m1/s1
InChIKeyNXUYDVIILRPDTM-OAQYLSRUSA-N
MW549.56 g/mol
LogP4.37
Rot. Bonds6

About 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 71460955) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID71460955
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H26F3N7O2/c1-2-22(39)37-12-4-7-21(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-5-3-6-19(13-18)27(40)33-14-17-8-10-20(11-9-17)28(29,30)31/h2-3,5-6,8-11,13,16,21H,1,4,7,12,14-15H2,(H,33,40)(H2,32,34,35)/t21-/m1/s1
InChIKeyNXUYDVIILRPDTM-OAQYLSRUSA-N
XLogP4.37
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
Discontinued See A191400
CID 71450146
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137348470
Pyrazolo[3,4-d]pyrimidine 4
CID 6539955
B-Raf IN 1
CID 24884503
Jqez5
CID 121322599
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 71460955) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is NXUYDVIILRPDTM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-2-22(39)37-12-4-7-21(15-37)38-26-23(25(32)34-16-35-26)24(36-38)18-5-3-6-19(13-18)27(40)33-14-17-8-10-20(11-9-17)28(29,30)31/h2-3,5-6,8-11,13,16,21H,1,4,7,12,14-15H2,(H,33,40)(H2,32,34,35)/t21-/m1/s1.
What are the key properties of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 71460955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).