N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide

C25H29N7OS — CID 143453247

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H29N7OS/c1-17-16-27-24(29-19-9-11-21(12-10-19)32-14-13-26-18(32)2)30-23(17)28-20-7-6-8-22(15-20)34(33)31-25(3,4)5/h6-16,31H,1-5H3,(H2,27,28,29,30)
InChIKeyHHYSQYVBZPCIKY-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.18
Rot. Bonds7

About N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide

N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (PubChem CID 143453247) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
PubChem CID143453247
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H29N7OS/c1-17-16-27-24(29-19-9-11-21(12-10-19)32-14-13-26-18(32)2)30-23(17)28-20-7-6-8-22(15-20)34(33)31-25(3,4)5/h6-16,31H,1-5H3,(H2,27,28,29,30)
InChIKeyHHYSQYVBZPCIKY-UHFFFAOYSA-N
XLogP5.18
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196208
N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196179
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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfinamide
CID 143453227
2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
CID 167418693
5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
CID 143453226
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190588
N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium
CID 158123394
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (CID 143453247) is N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is Cc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The InChIKey is HHYSQYVBZPCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-17-16-27-24(29-19-9-11-21(12-10-19)32-14-13-26-18(32)2)30-23(17)28-20-7-6-8-22(15-20)34(33)31-25(3,4)5/h6-16,31H,1-5H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide has a molecular weight of 475.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is sourced from PubChem (CID 143453247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).