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

C26H22N8O3 — CID 118519884

IUPAC4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N8O3/c1-2-20(35)33-11-10-17(13-33)34-24-21(23(27)28-14-29-24)22(32-34)25(36)31-26-30-18-12-16(8-9-19(18)37-26)15-6-4-3-5-7-15/h2-9,12,14,17H,1,10-11,13H2,(H2,27,28,29)(H,30,31,36)/t17-/m1/s1
InChIKeyVLFVJSOUVXDMOH-QGZVFWFLSA-N
MW494.52 g/mol
LogP3.43
Rot. Bonds5

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

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519884) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID118519884
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H22N8O3/c1-2-20(35)33-11-10-17(13-33)34-24-21(23(27)28-14-29-24)22(32-34)25(36)31-26-30-18-12-16(8-9-19(18)37-26)15-6-4-3-5-7-15/h2-9,12,14,17H,1,10-11,13H2,(H2,27,28,29)(H,30,31,36)/t17-/m1/s1
InChIKeyVLFVJSOUVXDMOH-QGZVFWFLSA-N
XLogP3.43
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.43
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-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519884) is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is VLFVJSOUVXDMOH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-2-20(35)33-11-10-17(13-33)34-24-21(23(27)28-14-29-24)22(32-34)25(36)31-26-30-18-12-16(8-9-19(18)37-26)15-6-4-3-5-7-15/h2-9,12,14,17H,1,10-11,13H2,(H2,27,28,29)(H,30,31,36)/t17-/m1/s1.
What are the key properties of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).