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

C28H28FN7O2 — CID 71450148

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCCc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O2/c1-2-23(37)35-14-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)19-5-3-6-20(15-19)28(38)31-13-12-18-8-10-21(29)11-9-18/h2-3,5-6,8-11,15,17,22H,1,4,7,12-14,16H2,(H,31,38)(H2,30,32,33)/t22-/m1/s1
InChIKeyJPSPTTRNCXPGQE-JOCHJYFZSA-N
MW513.58 g/mol
LogP3.54
Rot. Bonds7

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

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide (PubChem CID 71450148) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 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-[2-(4-fluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide
PubChem CID71450148
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCCc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O2/c1-2-23(37)35-14-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)19-5-3-6-20(15-19)28(38)31-13-12-18-8-10-21(29)11-9-18/h2-3,5-6,8-11,15,17,22H,1,4,7,12-14,16H2,(H,31,38)(H2,30,32,33)/t22-/m1/s1
InChIKeyJPSPTTRNCXPGQE-JOCHJYFZSA-N
XLogP3.54
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.54
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-[2-(4-fluorophenyl)ethyl]benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide (CID 71450148) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]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-[2-(4-fluorophenyl)ethyl]benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCCc4ccc(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-[2-(4-fluorophenyl)ethyl]benzamide?
The InChIKey is JPSPTTRNCXPGQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-2-23(37)35-14-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)19-5-3-6-20(15-19)28(38)31-13-12-18-8-10-21(29)11-9-18/h2-3,5-6,8-11,15,17,22H,1,4,7,12-14,16H2,(H,31,38)(H2,30,32,33)/t22-/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-[2-(4-fluorophenyl)ethyl]benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]benzamide has a molecular weight of 513.58 g/mol, XLogP of 3.54, 7 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-[2-(4-fluorophenyl)ethyl]benzamide is sourced from PubChem (CID 71450148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).