4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide

C26H26FN5O5S — CID 69307406

IUPAC4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)c(OC)c3)ncc2F)cc1OC
InChIInChI=1S/C26H26FN5O5S/c1-16-5-7-17(8-6-16)32-38(33,34)24-12-10-19(14-23(24)37-4)30-26-28-15-20(27)25(31-26)29-18-9-11-21(35-2)22(13-18)36-3/h5-15,32H,1-4H3,(H2,28,29,30,31)
InChIKeyBUTWIZLHJBSAPS-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.24
Rot. Bonds10

About 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide

4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 69307406) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
PubChem CID69307406
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)c(OC)c3)ncc2F)cc1OC
InChIInChI=1S/C26H26FN5O5S/c1-16-5-7-17(8-6-16)32-38(33,34)24-12-10-19(14-23(24)37-4)30-26-28-15-20(27)25(31-26)29-18-9-11-21(35-2)22(13-18)36-3/h5-15,32H,1-4H3,(H2,28,29,30,31)
InChIKeyBUTWIZLHJBSAPS-UHFFFAOYSA-N
XLogP5.24
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
CID 25123668
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
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]-2-methoxybenzenesulfonamide
CID 15604939
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 66759444
N-(4-iodophenyl)-2-methoxy-4-methylbenzenesulfonamide
CID 50876651
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide (CID 69307406) is 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide is COc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)c(OC)c3)ncc2F)cc1OC.
What is the InChIKey of 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is BUTWIZLHJBSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-16-5-7-17(8-6-16)32-38(33,34)24-12-10-19(14-23(24)37-4)30-26-28-15-20(27)25(31-26)29-18-9-11-21(35-2)22(13-18)36-3/h5-15,32H,1-4H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 539.59 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 69307406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).