3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C49H47F4N13O6 — CID 91162515

About 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 91162515) has the molecular formula C49H47F4N13O6 and a molecular weight of 989.99 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 91162515
• Molecular Formula: C49H47F4N13O6
• Molecular Weight: 989.99 g/mol
• Exact Mass: 989.37
• IUPAC Name: 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(O)C12CCC(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(C(F)(F)F)c5)ncnc34)(CC1)CC2.CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1
• InChI: InChI=1S/C25H26F4N6O2.C24H21N7O4/c1-14(36)24-7-4-23(5-8-24,6-9-24)12-31-21-19-18(34-35-21)20(33-13-32-19)22(37)30-11-15-2-3-17(26)16(10-15)25(27,28)29;1-13(32)16-5-2-14(3-6-16)9-25-23-21-20(30-31-23)22(28-12-27-21)24(34)26-10-15-4-7-18-17(8-15)29-19(33)11-35-18/h2-3,10,13,36H,1,4-9,11-12H2,(H,30,37)(H2,31,34,35);2-8,12H,9-11H2,1H3,(H,26,34)(H,29,33)(H2,25,30,31)
• InChIKey: VUBPAXLIRKUIGL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 266.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.99
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 91162515) is 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C(O)C12CCC(CNc3n[nH]c4c(C(=O)NCc5ccc(F)c(C(F)(F)F)c5)ncnc34)(CC1)CC2.CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)cc1.

What is the InChIKey of 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is VUBPAXLIRKUIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2.C24H21N7O4/c1-14(36)24-7-4-23(5-8-24,6-9-24)12-31-21-19-18(34-35-21)20(33-13-32-19)22(37)30-11-15-2-3-17(26)16(10-15)25(27,28)29;1-13(32)16-5-2-14(3-6-16)9-25-23-21-20(30-31-23)22(28-12-27-21)24(34)26-10-15-4-7-18-17(8-15)29-19(33)11-35-18/h2-3,10,13,36H,1,4-9,11-12H2,(H,30,37)(H2,31,34,35);2-8,12H,9-11H2,1H3,(H,26,34)(H,29,33)(H2,25,30,31).

What are the key properties of 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?

3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 989.99 g/mol, XLogP of 7.69, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetylphenyl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91162515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).