5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C19H17FN6O2S — CID 67047589

IUPAC5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17FN6O2S/c1-11-2-3-14(9-17(11)29(21,27)28)25-19-23-10-15(20)18(26-19)24-13-4-5-16-12(8-13)6-7-22-16/h2-10,22H,1H3,(H2,21,27,28)(H2,23,24,25,26)
InChIKeyYOJVAFIRNGIOGR-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.54
Rot. Bonds5

About 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 67047589) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID67047589
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17FN6O2S/c1-11-2-3-14(9-17(11)29(21,27)28)25-19-23-10-15(20)18(26-19)24-13-4-5-16-12(8-13)6-7-22-16/h2-10,22H,1H3,(H2,21,27,28)(H2,23,24,25,26)
InChIKeyYOJVAFIRNGIOGR-UHFFFAOYSA-N
XLogP3.54
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 67047589) is 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is YOJVAFIRNGIOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-11-2-3-14(9-17(11)29(21,27)28)25-19-23-10-15(20)18(26-19)24-13-4-5-16-12(8-13)6-7-22-16/h2-10,22H,1H3,(H2,21,27,28)(H2,23,24,25,26).
What are the key properties of 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 412.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67047589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).