4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C21H19FN8O3 — CID 90647177

IUPAC4-amino-N-(5-fluoro-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)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19FN8O3/c1-2-15(31)29-7-3-4-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)5-6-14(13)33-21/h2,5-6,8,10,12H,1,3-4,7,9H2,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyXCTFFUYIMFTLML-GFCCVEGCSA-N
MW450.43 g/mol
LogP2.29
Rot. Bonds4

About 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 90647177) has the molecular formula C21H19FN8O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is 4-amino-N-(5-fluoro-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-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID90647177
Molecular FormulaC21H19FN8O3
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Name4-amino-N-(5-fluoro-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)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H19FN8O3/c1-2-15(31)29-7-3-4-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)5-6-14(13)33-21/h2,5-6,8,10,12H,1,3-4,7,9H2,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1
InChIKeyXCTFFUYIMFTLML-GFCCVEGCSA-N
XLogP2.29
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.29
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-(5-fluoro-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-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 90647177) is 4-amino-N-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is XCTFFUYIMFTLML-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19FN8O3/c1-2-15(31)29-7-3-4-12(9-29)30-19-16(18(23)24-10-25-19)17(28-30)20(32)27-21-26-13-8-11(22)5-6-14(13)33-21/h2,5-6,8,10,12H,1,3-4,7,9H2,(H2,23,24,25)(H,26,27,32)/t12-/m1/s1.
What are the key properties of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-fluoro-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 450.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-fluoro-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 90647177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).