3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide

C26H26N8O2 — CID 71450145

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C)cn4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N8O2/c1-3-21(35)33-11-5-8-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-6-4-7-18(12-17)26(36)31-20-10-9-16(2)13-28-20/h3-4,6-7,9-10,12-13,15,19H,1,5,8,11,14H2,2H3,(H2,27,29,30)(H,28,31,36)/t19-/m1/s1
InChIKeyJVZURTTYRACEAM-LJQANCHMSA-N
MW482.55 g/mol
LogP3.38
Rot. Bonds5

About 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 71450145) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 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-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide
PubChem CID71450145
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C)cn4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N8O2/c1-3-21(35)33-11-5-8-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-6-4-7-18(12-17)26(36)31-20-10-9-16(2)13-28-20/h3-4,6-7,9-10,12-13,15,19H,1,5,8,11,14H2,2H3,(H2,27,29,30)(H,28,31,36)/t19-/m1/s1
InChIKeyJVZURTTYRACEAM-LJQANCHMSA-N
XLogP3.38
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide (CID 71450145) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)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-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C)cn4)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-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is JVZURTTYRACEAM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-3-21(35)33-11-5-8-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-6-4-7-18(12-17)26(36)31-20-10-9-16(2)13-28-20/h3-4,6-7,9-10,12-13,15,19H,1,5,8,11,14H2,2H3,(H2,27,29,30)(H,28,31,36)/t19-/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-(5-methyl-2-pyridinyl)benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 482.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71450145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).