N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C24H17F3N6O5 — CID 59461868

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59461868) has the molecular formula C24H17F3N6O5 and a molecular weight of 526.43 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 59461868
• Molecular Formula: C24H17F3N6O5
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(OC(F)(F)F)cc5)c[nH]c34)cc2N1
• InChI: InChI=1S/C24H17F3N6O5/c25-24(26,27)38-14-4-2-13(3-5-14)22(35)33-16-9-28-20-19(16)30-11-31-21(20)23(36)29-8-12-1-6-17-15(7-12)32-18(34)10-37-17/h1-7,9,11,28H,8,10H2,(H,29,36)(H,32,34)(H,33,35)
• InChIKey: RSZAYJSVIUVZGS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 147.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59461868) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(OC(F)(F)F)cc5)c[nH]c34)cc2N1.

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

The InChIKey is RSZAYJSVIUVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O5/c25-24(26,27)38-14-4-2-13(3-5-14)22(35)33-16-9-28-20-19(16)30-11-31-21(20)23(36)29-8-12-1-6-17-15(7-12)32-18(34)10-37-17/h1-7,9,11,28H,8,10H2,(H,29,36)(H,32,34)(H,33,35).

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

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59461868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).