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

C31H38F3N7O5S — CID 46202781

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
SMILESCOc1cc(C(=O)NC2CC(N3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H38F3N7O5S/c1-19-5-6-21(26(13-19)40(2)47(4,43)44)17-35-28-24(31(32,33)34)18-36-30(39-28)38-25-8-7-20(14-27(25)45-3)29(42)37-22-15-23(16-22)41-9-11-46-12-10-41/h5-8,13-14,18,22-23H,9-12,15-17H2,1-4H3,(H,37,42)(H2,35,36,38,39)
InChIKeyDGIUVHZIHIZZFQ-UHFFFAOYSA-N
MW677.75 g/mol
LogP4.16
Rot. Bonds11

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide (PubChem CID 46202781) has the molecular formula C31H38F3N7O5S and a molecular weight of 677.75 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
PubChem CID46202781
Molecular FormulaC31H38F3N7O5S
Molecular Weight677.75 g/mol
Exact Mass677.26
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
SMILESCOc1cc(C(=O)NC2CC(N3CCOCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H38F3N7O5S/c1-19-5-6-21(26(13-19)40(2)47(4,43)44)17-35-28-24(31(32,33)34)18-36-30(39-28)38-25-8-7-20(14-27(25)45-3)29(42)37-22-15-23(16-22)41-9-11-46-12-10-41/h5-8,13-14,18,22-23H,9-12,15-17H2,1-4H3,(H,37,42)(H2,35,36,38,39)
InChIKeyDGIUVHZIHIZZFQ-UHFFFAOYSA-N
XLogP4.16
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.75
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70668273
N-[(2R)-4-ethyl-4-azaspiro[2.4]heptan-2-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162587288
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(2-methylpropyl)piperidin-4-yl]benzamide
CID 143993305
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220
N-[2-[[[2-[4-[4-(3-fluoro-1-methylpiperidin-4-yl)-3-methylbut-2-enoyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 90750242
N-[2-[[[2-[4-[(cyclohexylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46205351
N-[2-[[[2-[2-methoxy-4-[(propan-2-ylamino)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46203740
N-[2-[[[2-[4-[2-[(3'S)-3'-fluoro-1'-methylspiro[bicyclo[1.1.0]butane-2,4'-piperidine]-1-yl]acetyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 146930049
2-[2-ethyl-4-(oxan-4-ylcarbamoyl)anilino]-4-[[4-methyl-2-[methyl(sulfino)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 70890469

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide (CID 46202781) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-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(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
The InChIKey is DGIUVHZIHIZZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O5S/c1-19-5-6-21(26(13-19)40(2)47(4,43)44)17-35-28-24(31(32,33)34)18-36-30(39-28)38-25-8-7-20(14-27(25)45-3)29(42)37-22-15-23(16-22)41-9-11-46-12-10-41/h5-8,13-14,18,22-23H,9-12,15-17H2,1-4H3,(H,37,42)(H2,35,36,38,39).
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide has a molecular weight of 677.75 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide is sourced from PubChem (CID 46202781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).