2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide

C38H43ClF3N9O5S — CID 168902230

IUPAC2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide
SMILESCNc1c(C)cccc1Cl.Cc1nc(Nc2ncc(C=O)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C30H33F3N8O5S.C8H10ClN/c1-18-36-24(38-29-35-15-20(16-42)47-29)14-25(37-18)41-11-9-40(10-12-41)8-2-7-34-27(44)17-46-23-5-3-19(13-22(23)30(31,32)33)21-4-6-26(43)39-28(21)45;1-6-4-3-5-7(9)8(6)10-2/h3,5,13-16,21H,2,4,6-12,17H2,1H3,(H,34,44)(H,39,43,45)(H,35,36,37,38);3-5,10H,1-2H3
InChIKeyCCONNQCGRAPJEO-UHFFFAOYSA-N
MW830.33 g/mol
LogP5.73
Rot. Bonds13

About 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide

2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide (PubChem CID 168902230) has the molecular formula C38H43ClF3N9O5S and a molecular weight of 830.33 g/mol. Its IUPAC name is 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide
PubChem CID168902230
Molecular FormulaC38H43ClF3N9O5S
Molecular Weight830.33 g/mol
Exact Mass829.27
IUPAC Name2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide
SMILESCNc1c(C)cccc1Cl.Cc1nc(Nc2ncc(C=O)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C30H33F3N8O5S.C8H10ClN/c1-18-36-24(38-29-35-15-20(16-42)47-29)14-25(37-18)41-11-9-40(10-12-41)8-2-7-34-27(44)17-46-23-5-3-19(13-22(23)30(31,32)33)21-4-6-26(43)39-28(21)45;1-6-4-3-5-7(9)8(6)10-2/h3,5,13-16,21H,2,4,6-12,17H2,1H3,(H,34,44)(H,39,43,45)(H,35,36,37,38);3-5,10H,1-2H3
InChIKeyCCONNQCGRAPJEO-UHFFFAOYSA-N
XLogP5.73
TPSA170.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.33
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide?
The IUPAC name of 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide (CID 168902230) is 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide?
The canonical SMILES for 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide is CNc1c(C)cccc1Cl.Cc1nc(Nc2ncc(C=O)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide?
The InChIKey is CCONNQCGRAPJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O5S.C8H10ClN/c1-18-36-24(38-29-35-15-20(16-42)47-29)14-25(37-18)41-11-9-40(10-12-41)8-2-7-34-27(44)17-46-23-5-3-19(13-22(23)30(31,32)33)21-4-6-26(43)39-28(21)45;1-6-4-3-5-7(9)8(6)10-2/h3,5,13-16,21H,2,4,6-12,17H2,1H3,(H,34,44)(H,39,43,45)(H,35,36,37,38);3-5,10H,1-2H3.
What are the key properties of 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide?
2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide has a molecular weight of 830.33 g/mol, XLogP of 5.73, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,6-dimethylaniline;2-[4-(2,6-dioxopiperidin-3-yl)-2-(trifluoromethyl)phenoxy]-N-[3-[4-[6-[(5-formyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 168902230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).