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

C26H25F3N8O2 — CID 71223114

IUPAC4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25F3N8O2/c1-2-20(38)36-11-3-4-18(13-36)37-24-21(23(30)32-14-33-24)22(35-37)15-5-7-16(8-6-15)25(39)34-19-12-17(9-10-31-19)26(27,28)29/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,39)
InChIKeySESKTYSFDOAGCV-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.32
Rot. Bonds5

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

4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71223114) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71223114
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H25F3N8O2/c1-2-20(38)36-11-3-4-18(13-36)37-24-21(23(30)32-14-33-24)22(35-37)15-5-7-16(8-6-15)25(39)34-19-12-17(9-10-31-19)26(27,28)29/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,39)
InChIKeySESKTYSFDOAGCV-UHFFFAOYSA-N
XLogP4.32
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
4-[4-amino-1-[1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222843
4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118692435
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 150649638
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395
5-amino-1-[1-(2-hydroxyacetyl)piperidin-3-yl]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazole-4-carboxamide
CID 164518883
4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138553358
4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304200
4-[4-amino-1-[1-[(E)-pent-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692423
4-[4-amino-1-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692369
4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123421452

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71223114) is 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SESKTYSFDOAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-2-20(38)36-11-3-4-18(13-36)37-24-21(23(30)32-14-33-24)22(35-37)15-5-7-16(8-6-15)25(39)34-19-12-17(9-10-31-19)26(27,28)29/h5-10,12,14,18H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,39).
What are the key properties of 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 538.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71223114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).