3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide

C32H39F3N6O5S — CID 58506273

IUPAC3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
SMILESCOc1cc(C(=O)NC2CC(N3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H39F3N6O5S/c1-20-5-6-21(28(15-20)40(2)47(4,43)44)7-9-26-25(32(33,34)35)19-36-31(38-26)39-27-10-8-22(16-29(27)45-3)30(42)37-23-17-24(18-23)41-11-13-46-14-12-41/h5-6,8,10,15-16,19,23-24H,7,9,11-14,17-18H2,1-4H3,(H,37,42)(H,36,38,39)
InChIKeyCGDWFBOINSWPSA-UHFFFAOYSA-N
MW676.76 g/mol
LogP4.33
Rot. Bonds11

About 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide

3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide (PubChem CID 58506273) has the molecular formula C32H39F3N6O5S and a molecular weight of 676.76 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
PubChem CID58506273
Molecular FormulaC32H39F3N6O5S
Molecular Weight676.76 g/mol
Exact Mass676.27
IUPAC Name3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
SMILESCOc1cc(C(=O)NC2CC(N3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H39F3N6O5S/c1-20-5-6-21(28(15-20)40(2)47(4,43)44)7-9-26-25(32(33,34)35)19-36-31(38-26)39-27-10-8-22(16-29(27)45-3)30(42)37-23-17-24(18-23)41-11-13-46-14-12-41/h5-6,8,10,15-16,19,23-24H,7,9,11-14,17-18H2,1-4H3,(H,37,42)(H,36,38,39)
InChIKeyCGDWFBOINSWPSA-UHFFFAOYSA-N
XLogP4.33
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.76
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide with MolForge

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Related Compounds

Gne-7915
CID 58539171
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 122705989
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
[2-Fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539095
(4-(5-Fluoro-4-(methylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)(morpholino)methanone
CID 58539146
(2-Fluoro-3-methoxy-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 58539237
(5-Methoxy-2-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 71451846

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide (CID 58506273) is 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide is COc1cc(C(=O)NC2CC(N3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The InChIKey is CGDWFBOINSWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O5S/c1-20-5-6-21(28(15-20)40(2)47(4,43)44)7-9-26-25(32(33,34)35)19-36-31(38-26)39-27-10-8-22(16-29(27)45-3)30(42)37-23-17-24(18-23)41-11-13-46-14-12-41/h5-6,8,10,15-16,19,23-24H,7,9,11-14,17-18H2,1-4H3,(H,37,42)(H,36,38,39).
What are the key properties of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide has a molecular weight of 676.76 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide is sourced from PubChem (CID 58506273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).