4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C28H20F2N6O4S — CID 166477903

IUPAC4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc32)cc1
InChIInChI=1S/C28H20F2N6O4S/c1-16-3-7-19(8-4-16)41(39,40)35-12-11-20-26(22-15-34(2)24-10-5-17(29)13-21(22)24)32-28(33-27(20)35)31-18-6-9-23(30)25(14-18)36(37)38/h3-15H,1-2H3,(H,31,32,33)
InChIKeyCCOMKSGQBDYCTE-UHFFFAOYSA-N
MW574.57 g/mol
LogP6.07
Rot. Bonds6

About 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166477903) has the molecular formula C28H20F2N6O4S and a molecular weight of 574.57 g/mol. Its IUPAC name is 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166477903
Molecular FormulaC28H20F2N6O4S
Molecular Weight574.57 g/mol
Exact Mass574.12
IUPAC Name4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc32)cc1
InChIInChI=1S/C28H20F2N6O4S/c1-16-3-7-19(8-4-16)41(39,40)35-12-11-20-26(22-15-34(2)24-10-5-17(29)13-21(22)24)32-28(33-27(20)35)31-18-6-9-23(30)25(14-18)36(37)38/h3-15H,1-2H3,(H,31,32,33)
InChIKeyCCOMKSGQBDYCTE-UHFFFAOYSA-N
XLogP6.07
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(6-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166477669
2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 166477668
[4-(5,6-difluoro-1-methylindol-3-yl)-2-(4-fluoro-3-nitroanilino)pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 166477776
2-N-(4-fluoro-3-nitrophenyl)-5-methoxy-6-(1-methylindol-3-yl)pyrimidine-2,4-diamine
CID 166477949
2-chloro-4-(4-fluoro-3-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 118053070
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 118288718
4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 89206649
1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
CID 163288424
4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 118093843
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266743
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
CID 121228690

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 166477903) is 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cn(C)c5ccc(F)cc45)nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc32)cc1.
What is the InChIKey of 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CCOMKSGQBDYCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O4S/c1-16-3-7-19(8-4-16)41(39,40)35-12-11-20-26(22-15-34(2)24-10-5-17(29)13-21(22)24)32-28(33-27(20)35)31-18-6-9-23(30)25(14-18)36(37)38/h3-15H,1-2H3,(H,31,32,33).
What are the key properties of 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 574.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1-methylindol-3-yl)-N-(4-fluoro-3-nitrophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).