N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C26H34N6O3S — CID 16722339

IUPACN-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3S/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyBMNRRLCVCXFPCK-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.48
Rot. Bonds8

About N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 16722339) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID16722339
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC NameN-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3S/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyBMNRRLCVCXFPCK-UHFFFAOYSA-N
XLogP4.48
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228
N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[5-methyl-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 153456215
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
CID 16723099
3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
CID 66647791
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 16722339) is N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is BMNRRLCVCXFPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-18-17-28-25(30-19-8-10-21(11-9-19)35-22-12-14-27-15-13-22)31-24(18)29-20-6-5-7-23(16-20)36(33,34)32-26(2,3)4/h5-11,16-17,22,27,32H,12-15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16722339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).