4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine

C25H21F3N6O6 — CID 160641053

IUPAC4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
SMILESNCc1ccccc1OC(F)(F)F.O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C17H13N5O5.C8H8F3NO/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26;9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26);1-4H,5,12H2
InChIKeyRJEGCFXFCHROIU-UHFFFAOYSA-N
MW558.47 g/mol
LogP2.96
Rot. Bonds6

About 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine (PubChem CID 160641053) has the molecular formula C25H21F3N6O6 and a molecular weight of 558.47 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
PubChem CID160641053
Molecular FormulaC25H21F3N6O6
Molecular Weight558.47 g/mol
Exact Mass558.15
IUPAC Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine
SMILESNCc1ccccc1OC(F)(F)F.O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C17H13N5O5.C8H8F3NO/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26;9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26);1-4H,5,12H2
InChIKeyRJEGCFXFCHROIU-UHFFFAOYSA-N
XLogP2.96
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 159717112
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
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
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-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
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802520
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,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
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721
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
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
7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801987

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of 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) is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine is NCc1ccccc1OC(F)(F)F.O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is RJEGCFXFCHROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5.C8H8F3NO/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26;9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26);1-4H,5,12H2.
What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine?
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 558.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[2-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 160641053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).