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

C27H36N6O2S — CID 71196176

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H36N6O2S/c1-20-19-28-26(30-21-10-12-23(13-11-21)35-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)36(34)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
InChIKeyIXIMZKHSVVZVQQ-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.16
Rot. Bonds10

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

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (PubChem CID 71196176) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
PubChem CID71196176
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H36N6O2S/c1-20-19-28-26(30-21-10-12-23(13-11-21)35-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)36(34)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
InChIKeyIXIMZKHSVVZVQQ-UHFFFAOYSA-N
XLogP5.16
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fedratinib
CID 16722836
Fedratinib Hydrochloride
CID 67517580
R-348
CID 23648971
2,4-Bis anilino pyrimidine deriv. 20
CID 6539003
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127317
3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423
3-[[5-Methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 66660087
3-[[4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 67047547
4-ethoxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648399
N,N'-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 1099108
N-[4-[[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 44525936
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-4-propylbenzenesulfonamide
CID 44525941

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide (CID 71196176) is N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
The InChIKey is IXIMZKHSVVZVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-20-19-28-26(30-21-10-12-23(13-11-21)35-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)36(34)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide?
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide has a molecular weight of 508.69 g/mol, XLogP of 5.16, 10 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-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfinamide is sourced from PubChem (CID 71196176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).