N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C26H26N6O2S — CID 25062966

IUPACN-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)NC3CC3)c2)nc1Nc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C26H26N6O2S/c1-18-16-28-26(30-23-5-2-6-24(15-23)35(33,34)32-22-11-12-22)31-25(18)29-21-9-7-19(8-10-21)14-20-4-3-13-27-17-20/h2-10,13,15-17,22,32H,11-12,14H2,1H3,(H2,28,29,30,31)
InChIKeyJDPCMCSDOSNXNQ-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.70
Rot. Bonds9

About N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25062966) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25062966
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC NameN-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)NC3CC3)c2)nc1Nc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C26H26N6O2S/c1-18-16-28-26(30-23-5-2-6-24(15-23)35(33,34)32-22-11-12-22)31-25(18)29-21-9-7-19(8-10-21)14-20-4-3-13-27-17-20/h2-10,13,15-17,22,32H,11-12,14H2,1H3,(H2,28,29,30,31)
InChIKeyJDPCMCSDOSNXNQ-UHFFFAOYSA-N
XLogP4.70
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 58412680
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190601
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190588
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118889504
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25062966) is N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(=O)(=O)NC3CC3)c2)nc1Nc1ccc(Cc2cccnc2)cc1.
What is the InChIKey of N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is JDPCMCSDOSNXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-18-16-28-26(30-23-5-2-6-24(15-23)35(33,34)32-22-11-12-22)31-25(18)29-21-9-7-19(8-10-21)14-20-4-3-13-27-17-20/h2-10,13,15-17,22,32H,11-12,14H2,1H3,(H2,28,29,30,31).
What are the key properties of N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 486.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).