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

C20H17FN8O3 — CID 118519837

IUPAC4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H17FN8O3/c1-2-14(30)28-6-5-11(8-28)29-18-15(17(22)23-9-24-18)16(27-29)19(31)26-20-25-12-7-10(21)3-4-13(12)32-20/h2-4,7,9,11H,1,5-6,8H2,(H2,22,23,24)(H,25,26,31)
InChIKeyMBTQEKOQTVSXTJ-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.90
Rot. Bonds4

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

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519837) has the molecular formula C20H17FN8O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519837
Molecular FormulaC20H17FN8O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H17FN8O3/c1-2-14(30)28-6-5-11(8-28)29-18-15(17(22)23-9-24-18)16(27-29)19(31)26-20-25-12-7-10(21)3-4-13(12)32-20/h2-4,7,9,11H,1,5-6,8H2,(H2,22,23,24)(H,25,26,31)
InChIKeyMBTQEKOQTVSXTJ-UHFFFAOYSA-N
XLogP1.90
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.90
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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519837) is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(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-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is MBTQEKOQTVSXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O3/c1-2-14(30)28-6-5-11(8-28)29-18-15(17(22)23-9-24-18)16(27-29)19(31)26-20-25-12-7-10(21)3-4-13(12)32-20/h2-4,7,9,11H,1,5-6,8H2,(H2,22,23,24)(H,25,26,31).
What are the key properties of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 1.90, 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-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).