3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

C59H83N15O5S2 — CID 158869262

IUPAC3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C20H29N5O2S.C20H27N5O.C19H27N5O2S/c1-14-13-21-19(24-20(2,3)4)23-18(14)22-16-10-7-11-17(12-16)28(26,27)25-15-8-5-6-9-15;1-14-13-21-19(24-20(2,3)4)23-17(14)22-16-9-7-8-15(12-16)18(26)25-10-5-6-11-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)27(25,26)24-10-5-6-11-24/h7,10-13,15,25H,5-6,8-9H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,20,21,22,23)
InChIKeyJBQDTJARUVKAQP-UHFFFAOYSA-N
MW1146.55 g/mol
LogP11.46
Rot. Bonds15

About 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158869262) has the molecular formula C59H83N15O5S2 and a molecular weight of 1146.55 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID158869262
Molecular FormulaC59H83N15O5S2
Molecular Weight1146.55 g/mol
Exact Mass1145.61
IUPAC Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC2CCCC2)c1
InChIInChI=1S/C20H29N5O2S.C20H27N5O.C19H27N5O2S/c1-14-13-21-19(24-20(2,3)4)23-18(14)22-16-10-7-11-17(12-16)28(26,27)25-15-8-5-6-9-15;1-14-13-21-19(24-20(2,3)4)23-17(14)22-16-9-7-8-15(12-16)18(26)25-10-5-6-11-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)27(25,26)24-10-5-6-11-24/h7,10-13,15,25H,5-6,8-9H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,20,21,22,23)
InChIKeyJBQDTJARUVKAQP-UHFFFAOYSA-N
XLogP11.46
TPSA253.38 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.55
LogP ≤ 511.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
1-[3-(cyclopentylsulfamoyl)benzoyl]-N-phenylpiperidine-3-carboxamide
CID 46578445
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365
N-cyclohexyl-3-(4-ethylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063351
1-[3-(cyclopentylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354621
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158869262) is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)NC2CCCC2)c1.
What is the InChIKey of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JBQDTJARUVKAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.C20H27N5O.C19H27N5O2S/c1-14-13-21-19(24-20(2,3)4)23-18(14)22-16-10-7-11-17(12-16)28(26,27)25-15-8-5-6-9-15;1-14-13-21-19(24-20(2,3)4)23-17(14)22-16-9-7-8-15(12-16)18(26)25-10-5-6-11-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)27(25,26)24-10-5-6-11-24/h7,10-13,15,25H,5-6,8-9H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,21,22,23,24);7-9,12-13H,5-6,10-11H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1146.55 g/mol, XLogP of 11.46, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158869262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).