6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide

C20H18FN7O3S — CID 25124988

IUPAC6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(C(N)=O)c[nH]c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H18FN7O3S/c1-10-2-3-12(7-17(10)32(23,30)31)27-20-25-9-15(21)19(28-20)26-11-4-5-13-14(18(22)29)8-24-16(13)6-11/h2-9,24H,1H3,(H2,22,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyZVDSXFCUYJGTIY-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.64
Rot. Bonds6

About 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide

6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide (PubChem CID 25124988) has the molecular formula C20H18FN7O3S and a molecular weight of 455.48 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
PubChem CID25124988
Molecular FormulaC20H18FN7O3S
Molecular Weight455.48 g/mol
Exact Mass455.12
IUPAC Name6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(C(N)=O)c[nH]c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C20H18FN7O3S/c1-10-2-3-12(7-17(10)32(23,30)31)27-20-25-9-15(21)19(28-20)26-11-4-5-13-14(18(22)29)8-24-16(13)6-11/h2-9,24H,1H3,(H2,22,29)(H2,23,30,31)(H2,25,26,27,28)
InChIKeyZVDSXFCUYJGTIY-UHFFFAOYSA-N
XLogP2.64
TPSA168.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
6-[[2-(4-chloro-3-sulfamoylanilino)-5-fluoropyrimidin-4-yl]amino]-N-phenyl-1H-indole-3-carboxamide
CID 69329803
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide?
The IUPAC name of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide (CID 25124988) is 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide.
What is the SMILES notation for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide?
The canonical SMILES for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(C(N)=O)c[nH]c4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide?
The InChIKey is ZVDSXFCUYJGTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3S/c1-10-2-3-12(7-17(10)32(23,30)31)27-20-25-9-15(21)19(28-20)26-11-4-5-13-14(18(22)29)8-24-16(13)6-11/h2-9,24H,1H3,(H2,22,29)(H2,23,30,31)(H2,25,26,27,28).
What are the key properties of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide?
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide is sourced from PubChem (CID 25124988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).