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

C27H24F3N7O2 — CID 71457312

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H24F3N7O2/c1-2-21(38)36-12-4-7-20(14-36)37-25-22(24(31)32-15-33-25)23(35-37)16-5-3-6-17(13-16)26(39)34-19-10-8-18(9-11-19)27(28,29)30/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,34,39)(H2,31,32,33)/t20-/m1/s1
InChIKeyKLOXTILKBDECKI-HXUWFJFHSA-N
MW535.53 g/mol
LogP4.70
Rot. Bonds5

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

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 71457312) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 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]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]benzamide
PubChem CID71457312
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H24F3N7O2/c1-2-21(38)36-12-4-7-20(14-36)37-25-22(24(31)32-15-33-25)23(35-37)16-5-3-6-17(13-16)26(39)34-19-10-8-18(9-11-19)27(28,29)30/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,34,39)(H2,31,32,33)/t20-/m1/s1
InChIKeyKLOXTILKBDECKI-HXUWFJFHSA-N
XLogP4.70
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.70
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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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]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]benzamide (CID 71457312) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]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]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]benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(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]benzamide?
The InChIKey is KLOXTILKBDECKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-2-21(38)36-12-4-7-20(14-36)37-25-22(24(31)32-15-33-25)23(35-37)16-5-3-6-17(13-16)26(39)34-19-10-8-18(9-11-19)27(28,29)30/h2-3,5-6,8-11,13,15,20H,1,4,7,12,14H2,(H,34,39)(H2,31,32,33)/t20-/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]benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 535.53 g/mol, XLogP of 4.70, 5 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]benzamide is sourced from PubChem (CID 71457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).