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

C17H13F3N6O5S — CID 25142412

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C17H13F3N6O5S/c18-17(19,20)32(29,30)26-10-5-21-14-13(10)23-7-24-15(14)16(28)22-4-8-1-2-11-9(3-8)25-12(27)6-31-11/h1-3,5,7,21,26H,4,6H2,(H,22,28)(H,25,27)
InChIKeyWJWBGBSXPCWQAW-UHFFFAOYSA-N
MW470.39 g/mol
LogP1.48
Rot. Bonds5

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

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 25142412) has the molecular formula C17H13F3N6O5S and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID25142412
Molecular FormulaC17H13F3N6O5S
Molecular Weight470.39 g/mol
Exact Mass470.06
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)C(F)(F)F)c[nH]c34)cc2N1
InChIInChI=1S/C17H13F3N6O5S/c18-17(19,20)32(29,30)26-10-5-21-14-13(10)23-7-24-15(14)16(28)22-4-8-1-2-11-9(3-8)25-12(27)6-31-11/h1-3,5,7,21,26H,4,6H2,(H,22,28)(H,25,27)
InChIKeyWJWBGBSXPCWQAW-UHFFFAOYSA-N
XLogP1.48
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451491
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 90298275
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 144671360
N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
CID 86300017
2-[2-(4-Prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 117611285
US11352354, Example V-c-52
CID 146621839
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24872119
4-[2-Ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 50991244
[7-[2-methoxy-5-(trifluoromethyl)anilino]-3-methyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
CID 57840855
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460921
7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461753
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 25142412) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-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-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NS(=O)(=O)C(F)(F)F)c[nH]c34)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is WJWBGBSXPCWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O5S/c18-17(19,20)32(29,30)26-10-5-21-14-13(10)23-7-24-15(14)16(28)22-4-8-1-2-11-9(3-8)25-12(27)6-31-11/h1-3,5,7,21,26H,4,6H2,(H,22,28)(H,25,27).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 1.48, 5 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-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 25142412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).