N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H39F3N6O3S — CID 58201107

IUPACN-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C(=O)NCCN(C)C)ccc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H39F3N6O3S/c1-35(2)14-13-31-25(37)19-11-12-24(39-4)22(16-19)34-26-32-17-20(27(28,29)30)21(33-26)15-18-9-7-8-10-23(18)36(3)40(5,6)38/h11-12,16-18,23H,5,7-10,13-15H2,1-4,6H3,(H,31,37)(H,32,33,34)/t18-,23+,40?/m0/s1
InChIKeyMBZLRBPMFJYULA-KYESUROHSA-N
MW584.71 g/mol
LogP3.83
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58201107) has the molecular formula C27H39F3N6O3S and a molecular weight of 584.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58201107
Molecular FormulaC27H39F3N6O3S
Molecular Weight584.71 g/mol
Exact Mass584.28
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C(=O)NCCN(C)C)ccc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H39F3N6O3S/c1-35(2)14-13-31-25(37)19-11-12-24(39-4)22(16-19)34-26-32-17-20(27(28,29)30)21(33-26)15-18-9-7-8-10-23(18)36(3)40(5,6)38/h11-12,16-18,23H,5,7-10,13-15H2,1-4,6H3,(H,31,37)(H,32,33,34)/t18-,23+,40?/m0/s1
InChIKeyMBZLRBPMFJYULA-KYESUROHSA-N
XLogP3.83
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58201107) is N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C=S(C)(=O)N(C)[C@@H]1CCCC[C@H]1Cc1nc(Nc2cc(C(=O)NCCN(C)C)ccc2OC)ncc1C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MBZLRBPMFJYULA-KYESUROHSA-N. The full InChI is InChI=1S/C27H39F3N6O3S/c1-35(2)14-13-31-25(37)19-11-12-24(39-4)22(16-19)34-26-32-17-20(27(28,29)30)21(33-26)15-18-9-7-8-10-23(18)36(3)40(5,6)38/h11-12,16-18,23H,5,7-10,13-15H2,1-4,6H3,(H,31,37)(H,32,33,34)/t18-,23+,40?/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 584.71 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methoxy-3-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58201107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).