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

C31H35N7O2 — CID 71455523

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1
InChIKeySJJNZHHGZMUFIM-XMMPIXPASA-N
MW537.67 g/mol
LogP4.65
Rot. Bonds6

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

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-tert-butylphenyl)methyl]benzamide (PubChem CID 71455523) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 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-tert-butylphenyl)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-tert-butylphenyl)methyl]benzamide
PubChem CID71455523
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1
InChIKeySJJNZHHGZMUFIM-XMMPIXPASA-N
XLogP4.65
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.65
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-tert-butylphenyl)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-tert-butylphenyl)methyl]benzamide (CID 71455523) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)methyl]benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)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-tert-butylphenyl)methyl]benzamide?
The InChIKey is SJJNZHHGZMUFIM-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/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-tert-butylphenyl)methyl]benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(4-tert-butylphenyl)methyl]benzamide has a molecular weight of 537.67 g/mol, XLogP of 4.65, 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-tert-butylphenyl)methyl]benzamide is sourced from PubChem (CID 71455523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).