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

C28H29N7O2 — CID 71462673

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29N7O2/c1-3-23(36)34-13-5-8-22(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-6-4-7-21(14-20)28(37)30-15-19-11-9-18(2)10-12-19/h3-4,6-7,9-12,14,17,22H,1,5,8,13,15-16H2,2H3,(H,30,37)(H2,29,31,32)/t22-/m1/s1
InChIKeyAGCOTLUKGDXIHE-JOCHJYFZSA-N
MW495.59 g/mol
LogP3.66
Rot. Bonds6

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

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 71462673) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 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-methylphenyl)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-methylphenyl)methyl]benzamide
PubChem CID71462673
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29N7O2/c1-3-23(36)34-13-5-8-22(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-6-4-7-21(14-20)28(37)30-15-19-11-9-18(2)10-12-19/h3-4,6-7,9-12,14,17,22H,1,5,8,13,15-16H2,2H3,(H,30,37)(H2,29,31,32)/t22-/m1/s1
InChIKeyAGCOTLUKGDXIHE-JOCHJYFZSA-N
XLogP3.66
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.66
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-methylphenyl)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-methylphenyl)methyl]benzamide (CID 71462673) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)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-methylphenyl)methyl]benzamide?
The InChIKey is AGCOTLUKGDXIHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-23(36)34-13-5-8-22(16-34)35-27-24(26(29)31-17-32-27)25(33-35)20-6-4-7-21(14-20)28(37)30-15-19-11-9-18(2)10-12-19/h3-4,6-7,9-12,14,17,22H,1,5,8,13,15-16H2,2H3,(H,30,37)(H2,29,31,32)/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-[(4-methylphenyl)methyl]benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 495.59 g/mol, XLogP of 3.66, 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-methylphenyl)methyl]benzamide is sourced from PubChem (CID 71462673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).