4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C25H19F3N6O4 — CID 59801903

IUPAC4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5ccccc5C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C25H19F3N6O4/c26-25(27,28)16-4-2-1-3-14(16)9-31-23(36)15-10-29-21-20(15)32-12-33-22(21)24(37)30-8-13-5-6-18-17(7-13)34-19(35)11-38-18/h1-7,10,12,29H,8-9,11H2,(H,30,37)(H,31,36)(H,34,35)
InChIKeyOFTAWTWXIIIBDI-UHFFFAOYSA-N
MW524.46 g/mol
LogP3.17
Rot. Bonds6

About 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801903) has the molecular formula C25H19F3N6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59801903
Molecular FormulaC25H19F3N6O4
Molecular Weight524.46 g/mol
Exact Mass524.14
IUPAC Name4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5ccccc5C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C25H19F3N6O4/c26-25(27,28)16-4-2-1-3-14(16)9-31-23(36)15-10-29-21-20(15)32-12-33-22(21)24(37)30-8-13-5-6-18-17(7-13)34-19(35)11-38-18/h1-7,10,12,29H,8-9,11H2,(H,30,37)(H,31,36)(H,34,35)
InChIKeyOFTAWTWXIIIBDI-UHFFFAOYSA-N
XLogP3.17
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide with MolForge

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Related Compounds

7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
7-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801918
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802083
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801955
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
CID 160641053
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The IUPAC name of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801903) is 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.
What is the SMILES notation for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The canonical SMILES for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5ccccc5C(F)(F)F)c[nH]c34)cc2N1.
What is the InChIKey of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is OFTAWTWXIIIBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4/c26-25(27,28)16-4-2-1-3-14(16)9-31-23(36)15-10-29-21-20(15)32-12-33-22(21)24(37)30-8-13-5-6-18-17(7-13)34-19(35)11-38-18/h1-7,10,12,29H,8-9,11H2,(H,30,37)(H,31,36)(H,34,35).
What are the key properties of 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 524.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59801903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).