3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C21H19F3N6O4S — CID 71139330

IUPAC3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4[nH]ccc4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O2S.C2HF3O2/c1-20-28(26,27)16-4-2-3-14(10-16)24-18-11-19(23-12-22-18)25-15-5-6-17-13(9-15)7-8-21-17;3-2(4,5)1(6)7/h2-12,20-21H,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyVSUHRWYANQFHHR-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.99
Rot. Bonds6

About 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139330) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139330
Molecular FormulaC21H19F3N6O4S
Molecular Weight508.48 g/mol
Exact Mass508.11
IUPAC Name3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4[nH]ccc4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O2S.C2HF3O2/c1-20-28(26,27)16-4-2-3-14(10-16)24-18-11-19(23-12-22-18)25-15-5-6-17-13(9-15)7-8-21-17;3-2(4,5)1(6)7/h2-12,20-21H,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyVSUHRWYANQFHHR-UHFFFAOYSA-N
XLogP3.99
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
CID 52933587
6-(benzenesulfonyl)-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53252570
6-(4-fluorophenyl)sulfonyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 53253241
2-((1H-indol-5-yl)amino)-6-((2,4-difluorophenyl)sulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 67240318
N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67995892
N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67996483
N-methyl-3-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996588
5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid
CID 134149369
N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44525581
6-(2,4-difluorophenyl)sulfonyl-8-ethyl-2-(1H-indol-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 127038642

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71139330) is 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4[nH]ccc4c3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VSUHRWYANQFHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S.C2HF3O2/c1-20-28(26,27)16-4-2-3-14(10-16)24-18-11-19(23-12-22-18)25-15-5-6-17-13(9-15)7-8-21-17;3-2(4,5)1(6)7/h2-12,20-21H,1H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).