N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide

C28H30ClN7O3S — CID 162514091

IUPACN-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H30ClN7O3S/c1-17-16-31-27(33-19-11-9-18(10-12-19)26(37)34-23-8-6-5-7-22(23)30)35-25(17)32-20-13-14-21(29)24(15-20)36-40(38,39)28(2,3)4/h5-16,36H,30H2,1-4H3,(H,34,37)(H2,31,32,33,35)
InChIKeyFMFGBNSYDXGCMP-UHFFFAOYSA-N
MW580.11 g/mol
LogP6.30
Rot. Bonds8

About N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide (PubChem CID 162514091) has the molecular formula C28H30ClN7O3S and a molecular weight of 580.11 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide
PubChem CID162514091
Molecular FormulaC28H30ClN7O3S
Molecular Weight580.11 g/mol
Exact Mass579.18
IUPAC NameN-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C28H30ClN7O3S/c1-17-16-31-27(33-19-11-9-18(10-12-19)26(37)34-23-8-6-5-7-22(23)30)35-25(17)32-20-13-14-21(29)24(15-20)36-40(38,39)28(2,3)4/h5-16,36H,30H2,1-4H3,(H,34,37)(H2,31,32,33,35)
InChIKeyFMFGBNSYDXGCMP-UHFFFAOYSA-N
XLogP6.30
TPSA151.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid
CID 162514090
ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate
CID 162514093
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150606854
butyl 4-[3-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 151057420
2-(3,4-dichloroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265360
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
CID 164588091
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
2-(3-chloro-4-methylanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268328
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide (CID 162514091) is N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The InChIKey is FMFGBNSYDXGCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3S/c1-17-16-31-27(33-19-11-9-18(10-12-19)26(37)34-23-8-6-5-7-22(23)30)35-25(17)32-20-13-14-21(29)24(15-20)36-40(38,39)28(2,3)4/h5-16,36H,30H2,1-4H3,(H,34,37)(H2,31,32,33,35).
What are the key properties of N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide?
N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide has a molecular weight of 580.11 g/mol, XLogP of 6.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 162514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).