5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide

C19H16F2N6O3S — CID 15605546

IUPAC5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
SMILESCc1cc(Nc2nc(Nc3ccc(F)c(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H16F2N6O3S/c1-11-8-12(3-5-16(11)30-7-6-22)25-18-15(21)10-24-19(27-18)26-13-2-4-14(20)17(9-13)31(23,28)29/h2-5,8-10H,7H2,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyKGHGJALZZOPPLV-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.10
Rot. Bonds7

About 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide

5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide (PubChem CID 15605546) has the molecular formula C19H16F2N6O3S and a molecular weight of 446.44 g/mol. Its IUPAC name is 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
PubChem CID15605546
Molecular FormulaC19H16F2N6O3S
Molecular Weight446.44 g/mol
Exact Mass446.10
IUPAC Name5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
SMILESCc1cc(Nc2nc(Nc3ccc(F)c(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H16F2N6O3S/c1-11-8-12(3-5-16(11)30-7-6-22)25-18-15(21)10-24-19(27-18)26-13-2-4-14(20)17(9-13)31(23,28)29/h2-5,8-10H,7H2,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyKGHGJALZZOPPLV-UHFFFAOYSA-N
XLogP3.10
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 15604939
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 15951658
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide (CID 15605546) is 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide is Cc1cc(Nc2nc(Nc3ccc(F)c(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N.
What is the InChIKey of 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide?
The InChIKey is KGHGJALZZOPPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O3S/c1-11-8-12(3-5-16(11)30-7-6-22)25-18-15(21)10-24-19(27-18)26-13-2-4-14(20)17(9-13)31(23,28)29/h2-5,8-10H,7H2,1H3,(H2,23,28,29)(H2,24,25,26,27).
What are the key properties of 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide?
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide has a molecular weight of 446.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 15605546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).