2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C35H37F3N8O6S — CID 178070261

IUPAC2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O6S/c1-39-32(47)26-8-3-4-9-28(26)41-31-27(35(36,37)38)22-40-34(43-31)42-29-11-10-24(21-30(29)51-2)44-12-14-45(15-13-44)33(48)23-6-5-7-25(20-23)53(49,50)46-16-18-52-19-17-46/h3-11,20-22H,12-19H2,1-2H3,(H,39,47)(H2,40,41,42,43)
InChIKeyUTLFLZLQHUMUSF-UHFFFAOYSA-N
MW754.79 g/mol
LogP4.33
Rot. Bonds10

About 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 178070261) has the molecular formula C35H37F3N8O6S and a molecular weight of 754.79 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID178070261
Molecular FormulaC35H37F3N8O6S
Molecular Weight754.79 g/mol
Exact Mass754.25
IUPAC Name2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O6S/c1-39-32(47)26-8-3-4-9-28(26)41-31-27(35(36,37)38)22-40-34(43-31)42-29-11-10-24(21-30(29)51-2)44-12-14-45(15-13-44)33(48)23-6-5-7-25(20-23)53(49,50)46-16-18-52-19-17-46/h3-11,20-22H,12-19H2,1-2H3,(H,39,47)(H2,40,41,42,43)
InChIKeyUTLFLZLQHUMUSF-UHFFFAOYSA-N
XLogP4.33
TPSA158.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

Vs-4718
CID 25073775
2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Dclk1-IN-1
CID 134457640
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
2-[[5-Chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide
CID 127049148
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]benzamide
CID 164621873
2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843541
11-Ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843542
2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843622
9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 178070261) is 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is UTLFLZLQHUMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O6S/c1-39-32(47)26-8-3-4-9-28(26)41-31-27(35(36,37)38)22-40-34(43-31)42-29-11-10-24(21-30(29)51-2)44-12-14-45(15-13-44)33(48)23-6-5-7-25(20-23)53(49,50)46-16-18-52-19-17-46/h3-11,20-22H,12-19H2,1-2H3,(H,39,47)(H2,40,41,42,43).
What are the key properties of 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 754.79 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 178070261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).