1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C26H24N8O5 — CID 91590870

About 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91590870) has the molecular formula C26H24N8O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• PubChem CID: 91590870
• Molecular Formula: C26H24N8O5
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• SMILES: CC(Nc1nn(C)c2c(C(=O)NCc3ccc4oc(=O)n(C)c4c3)ncnc12)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C26H24N8O5/c1-13(15-5-7-18-16(9-15)31-20(35)11-38-18)30-24-21-23(34(3)32-24)22(29-12-28-21)25(36)27-10-14-4-6-19-17(8-14)33(2)26(37)39-19/h4-9,12-13H,10-11H2,1-3H3,(H,27,36)(H,30,32)(H,31,35)
• InChIKey: DXCCQVDIHVIJSJ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 158.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The IUPAC name of 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 91590870) is 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The canonical SMILES for 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(Nc1nn(C)c2c(C(=O)NCc3ccc4oc(=O)n(C)c4c3)ncnc12)c1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The InChIKey is DXCCQVDIHVIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O5/c1-13(15-5-7-18-16(9-15)31-20(35)11-38-18)30-24-21-23(34(3)32-24)22(29-12-28-21)25(36)27-10-14-4-6-19-17(8-14)33(2)26(37)39-19/h4-9,12-13H,10-11H2,1-3H3,(H,27,36)(H,30,32)(H,31,35).

What are the key properties of 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 528.53 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91590870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).