5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide

C22H19FN6O4 — CID 164855272

IUPAC5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cc(C(N)=O)c3c(c2)c(C)cn3C)n1
InChIInChI=1S/C22H19FN6O4/c1-11-10-28(2)20-13(11)6-12(7-14(20)21(24)30)16-4-5-25-22(26-16)27-17-9-18(29(31)32)15(23)8-19(17)33-3/h4-10H,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyOJMRCLKDOBADCH-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.84
Rot. Bonds6

About 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide

5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide (PubChem CID 164855272) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide.

Molecular Properties

Compound Name5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
PubChem CID164855272
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC Name5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cc(C(N)=O)c3c(c2)c(C)cn3C)n1
InChIInChI=1S/C22H19FN6O4/c1-11-10-28(2)20-13(11)6-12(7-14(20)21(24)30)16-4-5-25-22(26-16)27-17-9-18(29(31)32)15(23)8-19(17)33-3/h4-10H,1-3H3,(H2,24,30)(H,25,26,27)
InChIKeyOJMRCLKDOBADCH-UHFFFAOYSA-N
XLogP3.84
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-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

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
CID 155176381
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
carbon dioxide;4-(1,4-dimethylindol-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 158143329
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
4-N-(4-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 161177840
N-[5-[[4-(7-cyano-1,3-dimethylindol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxyphenyl]prop-2-enamide
CID 153487701

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide?
The IUPAC name of 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide (CID 164855272) is 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide.
What is the SMILES notation for 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide?
The canonical SMILES for 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cc(C(N)=O)c3c(c2)c(C)cn3C)n1.
What is the InChIKey of 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide?
The InChIKey is OJMRCLKDOBADCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-11-10-28(2)20-13(11)6-12(7-14(20)21(24)30)16-4-5-25-22(26-16)27-17-9-18(29(31)32)15(23)8-19(17)33-3/h4-10H,1-3H3,(H2,24,30)(H,25,26,27).
What are the key properties of 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide?
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide is sourced from PubChem (CID 164855272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).