2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C41H40ClF3N10O8 — CID 166718016

IUPAC2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OCc3cc(Nc4nc(Nc5cc(OC)c(OC)c(OC)c5)ncc4Cl)cnc3OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C41H40ClF3N10O8/c1-46-37(56)25-10-8-9-11-28(25)53-35-26(41(43,44)45)18-48-39(54-35)52-23-15-31(59-4)34(61-6)32(16-23)63-20-21-12-24(17-47-38(21)62-7)50-36-27(42)19-49-40(55-36)51-22-13-29(57-2)33(60-5)30(14-22)58-3/h8-19H,20H2,1-7H3,(H,46,56)(H2,48,52,53,54)(H2,49,50,51,55)
InChIKeyWDCANLUMQRPVME-UHFFFAOYSA-N
MW893.28 g/mol
LogP8.30
Rot. Bonds18

About 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166718016) has the molecular formula C41H40ClF3N10O8 and a molecular weight of 893.28 g/mol. Its IUPAC name is 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166718016
Molecular FormulaC41H40ClF3N10O8
Molecular Weight893.28 g/mol
Exact Mass892.27
IUPAC Name2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OCc3cc(Nc4nc(Nc5cc(OC)c(OC)c(OC)c5)ncc4Cl)cnc3OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C41H40ClF3N10O8/c1-46-37(56)25-10-8-9-11-28(25)53-35-26(41(43,44)45)18-48-39(54-35)52-23-15-31(59-4)34(61-6)32(16-23)63-20-21-12-24(17-47-38(21)62-7)50-36-27(42)19-49-40(55-36)51-22-13-29(57-2)33(60-5)30(14-22)58-3/h8-19H,20H2,1-7H3,(H,46,56)(H2,48,52,53,54)(H2,49,50,51,55)
InChIKeyWDCANLUMQRPVME-UHFFFAOYSA-N
XLogP8.30
TPSA206.28 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.28
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 25195369
4-Chloro-2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
CID 118731594
N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)-4-pyridinyl]amino]benzamide
CID 90667118
US10266549, Example 71
CID 118905676
US10266549, Example 14
CID 118905689
US10266549, Example 60
CID 118906136
US10266549, Example 15
CID 118908061
US10266549, Example 51
CID 118908079
US10266549, Example 73
CID 118908115
US10266549, Example 36
CID 118908036
US10266549, Example 87
CID 118908034

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166718016) is 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OCc3cc(Nc4nc(Nc5cc(OC)c(OC)c(OC)c5)ncc4Cl)cnc3OC)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is WDCANLUMQRPVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClF3N10O8/c1-46-37(56)25-10-8-9-11-28(25)53-35-26(41(43,44)45)18-48-39(54-35)52-23-15-31(59-4)34(61-6)32(16-23)63-20-21-12-24(17-47-38(21)62-7)50-36-27(42)19-49-40(55-36)51-22-13-29(57-2)33(60-5)30(14-22)58-3/h8-19H,20H2,1-7H3,(H,46,56)(H2,48,52,53,54)(H2,49,50,51,55).
What are the key properties of 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 893.28 g/mol, XLogP of 8.30, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[[5-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]methoxy]-4,5-dimethoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166718016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).