2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C43H44ClF3N10O8 — CID 161052064

IUPAC2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIInChI=1S/C22H22F3N5O4.C21H22ClN5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3;1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30);5-11H,1-4H3,(H,23,28)(H2,24,25,26,27)
InChIKeyUCGPYXNDFGVLJW-UHFFFAOYSA-N
MW921.33 g/mol
LogP8.37
Rot. Bonds16

About 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 161052064) has the molecular formula C43H44ClF3N10O8 and a molecular weight of 921.33 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID161052064
Molecular FormulaC43H44ClF3N10O8
Molecular Weight921.33 g/mol
Exact Mass920.30
IUPAC Name2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIInChI=1S/C22H22F3N5O4.C21H22ClN5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3;1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30);5-11H,1-4H3,(H,23,28)(H2,24,25,26,27)
InChIKeyUCGPYXNDFGVLJW-UHFFFAOYSA-N
XLogP8.37
TPSA213.26 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.33
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 161052064) is 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is UCGPYXNDFGVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4.C21H22ClN5O4/c1-26-20(31)13-7-5-6-8-15(13)29-19-14(22(23,24)25)11-27-21(30-19)28-12-9-16(32-2)18(34-4)17(10-12)33-3;1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,26,31)(H2,27,28,29,30);5-11H,1-4H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 921.33 g/mol, XLogP of 8.37, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 161052064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).