3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide

C19H17ClN6O2S2 — CID 67324793

IUPAC3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc(C#N)c(Cl)c2)ncn1
InChIInChI=1S/C19H17ClN6O2S2/c1-29-17-5-4-15(30(22,27)28)6-13(17)10-23-18-8-19(25-11-24-18)26-14-3-2-12(9-21)16(20)7-14/h2-8,11H,10H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyFZFWKIFVNRFOAQ-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.73
Rot. Bonds7

About 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide

3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 67324793) has the molecular formula C19H17ClN6O2S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID67324793
Molecular FormulaC19H17ClN6O2S2
Molecular Weight460.97 g/mol
Exact Mass460.05
IUPAC Name3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc(C#N)c(Cl)c2)ncn1
InChIInChI=1S/C19H17ClN6O2S2/c1-29-17-5-4-15(30(22,27)28)6-13(17)10-23-18-8-19(25-11-24-18)26-14-3-2-12(9-21)16(20)7-14/h2-8,11H,10H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyFZFWKIFVNRFOAQ-UHFFFAOYSA-N
XLogP3.73
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide with MolForge

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Related Compounds

3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
CID 67324621
3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67324858
4-chloro-3-[[(6-chloropyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 123977971
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 71139486
4-N-(3-chloro-4-fluorophenyl)-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858961
3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 123147947
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide (CID 67324793) is 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc(C#N)c(Cl)c2)ncn1.
What is the InChIKey of 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is FZFWKIFVNRFOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S2/c1-29-17-5-4-15(30(22,27)28)6-13(17)10-23-18-8-19(25-11-24-18)26-14-3-2-12(9-21)16(20)7-14/h2-8,11H,10H2,1H3,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 460.97 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 67324793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).