7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C44H38F3N13O6S2 — CID 90981996

About 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 90981996) has the molecular formula C44H38F3N13O6S2 and a molecular weight of 966.00 g/mol. Its IUPAC name is 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• PubChem CID: 90981996
• Molecular Formula: C44H38F3N13O6S2
• Molecular Weight: 966.00 g/mol
• Exact Mass: 965.25
• IUPAC Name: 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1
• InChI: InChI=1S/C23H20N6O4S.C21H18F3N7O2S/c1-12(30)18-6-4-14(34-18)9-24-15-10-25-20-19(15)27-11-28-21(20)22(31)26-8-13-3-5-17-16(7-13)29(2)23(32)33-17;1-11(32)14-4-3-13(34-14)9-26-19-16-18(31(2)30-19)17(29-10-28-16)20(33)27-8-12-5-6-25-15(7-12)21(22,23)24/h3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,31);3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,33)
• InChIKey: IPBJKAINJGSFJV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 249.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.00
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The IUPAC name of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 90981996) is 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The canonical SMILES for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.

What is the InChIKey of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The InChIKey is IPBJKAINJGSFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S.C21H18F3N7O2S/c1-12(30)18-6-4-14(34-18)9-24-15-10-25-20-19(15)27-11-28-21(20)22(31)26-8-13-3-5-17-16(7-13)29(2)23(32)33-17;1-11(32)14-4-3-13(34-14)9-26-19-16-18(31(2)30-19)17(29-10-28-16)20(33)27-8-12-5-6-25-15(7-12)21(22,23)24/h3-7,10-11,24-25H,8-9H2,1-2H3,(H,26,31);3-7,10H,8-9H2,1-2H3,(H,26,30)(H,27,33).

What are the key properties of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 966.00 g/mol, XLogP of 6.79, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-[(5-acetylthiophen-2-yl)methylamino]-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90981996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).