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

C19H15FN8O3 — CID 118519797

IUPAC4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H15FN8O3/c1-2-13(29)27-6-10(7-27)28-17-14(16(21)22-8-23-17)15(26-28)18(30)25-19-24-11-5-9(20)3-4-12(11)31-19/h2-5,8,10H,1,6-7H2,(H2,21,22,23)(H,24,25,30)
InChIKeyAKARSCXFYHOZHR-UHFFFAOYSA-N
MW422.38 g/mol
LogP1.51
Rot. Bonds4

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

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519797) has the molecular formula C19H15FN8O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519797
Molecular FormulaC19H15FN8O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Name4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H15FN8O3/c1-2-13(29)27-6-10(7-27)28-17-14(16(21)22-8-23-17)15(26-28)18(30)25-19-24-11-5-9(20)3-4-12(11)31-19/h2-5,8,10H,1,6-7H2,(H2,21,22,23)(H,24,25,30)
InChIKeyAKARSCXFYHOZHR-UHFFFAOYSA-N
XLogP1.51
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 51.51
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-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519797) is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-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-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CC(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-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is AKARSCXFYHOZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN8O3/c1-2-13(29)27-6-10(7-27)28-17-14(16(21)22-8-23-17)15(26-28)18(30)25-19-24-11-5-9(20)3-4-12(11)31-19/h2-5,8,10H,1,6-7H2,(H2,21,22,23)(H,24,25,30).
What are the key properties of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 422.38 g/mol, XLogP of 1.51, 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-(1-prop-2-enoylazetidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).