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

C19H17FN6O3S — CID 15605408

IUPAC4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H17FN6O3S/c1-12-10-14(4-7-17(12)29-9-8-21)24-18-16(20)11-23-19(26-18)25-13-2-5-15(6-3-13)30(22,27)28/h2-7,10-11H,9H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeySIISOVNICNXRIS-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.96
Rot. Bonds7

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

4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 15605408) has the molecular formula C19H17FN6O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID15605408
Molecular FormulaC19H17FN6O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H17FN6O3S/c1-12-10-14(4-7-17(12)29-9-8-21)24-18-16(20)11-23-19(26-18)25-13-2-5-15(6-3-13)30(22,27)28/h2-7,10-11H,9H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeySIISOVNICNXRIS-UHFFFAOYSA-N
XLogP2.96
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 15951658
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68872282
2-[4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetonitrile
CID 66938999
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[2-fluoro-4-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 68871284

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 15605408) is 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is Cc1cc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)ccc1OCC#N.
What is the InChIKey of 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is SIISOVNICNXRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S/c1-12-10-14(4-7-17(12)29-9-8-21)24-18-16(20)11-23-19(26-18)25-13-2-5-15(6-3-13)30(22,27)28/h2-7,10-11H,9H2,1H3,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 428.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 15605408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).