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](C1)N2C3=NC=NC(=C3C(=N2)C4=CC(=CC=C4)C(=O)NCC5=CC=C(C=C5)C(F)(F)F)N
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
MW549.50 g/mol
LogP3.70
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 549.50 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 Weight549.50 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](C1)N2C3=NC=NC(=C3C(=N2)C4=CC(=CC=C4)C(=O)NCC5=CC=C(C=C5)C(F)(F)F)N
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
XLogP3.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity913

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]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](C1)N2C3=NC=NC(=C3C(=N2)C4=CC(=CC=C4)C(=O)NCC5=CC=C(C=C5)C(F)(F)F)N.
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 549.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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).