4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C21H20N8O3 — CID 118519887

IUPAC4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H20N8O3/c1-2-15(30)28-9-5-6-12(10-28)29-19-16(18(22)23-11-24-19)17(27-29)20(31)26-21-25-13-7-3-4-8-14(13)32-21/h2-4,7-8,11-12H,1,5-6,9-10H2,(H2,22,23,24)(H,25,26,31)/t12-/m1/s1
InChIKeyWUMMDJMYFAWMBN-GFCCVEGCSA-N
MW432.44 g/mol
LogP2.15
Rot. Bonds4

About 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519887) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519887
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H20N8O3/c1-2-15(30)28-9-5-6-12(10-28)29-19-16(18(22)23-11-24-19)17(27-29)20(31)26-21-25-13-7-3-4-8-14(13)32-21/h2-4,7-8,11-12H,1,5-6,9-10H2,(H2,22,23,24)(H,25,26,31)/t12-/m1/s1
InChIKeyWUMMDJMYFAWMBN-GFCCVEGCSA-N
XLogP2.15
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.15
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 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519887) is 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is WUMMDJMYFAWMBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-2-15(30)28-9-5-6-12(10-28)29-19-16(18(22)23-11-24-19)17(27-29)20(31)26-21-25-13-7-3-4-8-14(13)32-21/h2-4,7-8,11-12H,1,5-6,9-10H2,(H2,22,23,24)(H,25,26,31)/t12-/m1/s1.
What are the key properties of 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).