N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane

C28H33ClF3N5O5S — CID 143966106

About N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane

N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane (PubChem CID 143966106) has the molecular formula C28H33ClF3N5O5S and a molecular weight of 644.12 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane
• PubChem CID: 143966106
• Molecular Formula: C28H33ClF3N5O5S
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.18
• IUPAC Name: N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane
• SMILES: CC.CN(CCn1ccc2ncnc(Nc3ccc(OC4=CCCCC(OC(F)(F)F)=C4)c(Cl)c3)c21)C(=O)CS(C)(=O)=O
• InChI: InChI=1S/C26H27ClF3N5O5S.C2H6/c1-34(23(36)15-41(2,37)38)11-12-35-10-9-21-24(35)25(32-16-31-21)33-17-7-8-22(20(27)13-17)39-18-5-3-4-6-19(14-18)40-26(28,29)30;1-2/h5,7-10,13-14,16H,3-4,6,11-12,15H2,1-2H3,(H,31,32,33);1-2H3
• InChIKey: LNMLNQCFNOEYCQ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane?

The IUPAC name of N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane (CID 143966106) is N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane?

The canonical SMILES for N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane is CC.CN(CCn1ccc2ncnc(Nc3ccc(OC4=CCCCC(OC(F)(F)F)=C4)c(Cl)c3)c21)C(=O)CS(C)(=O)=O.

What is the InChIKey of N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane?

The InChIKey is LNMLNQCFNOEYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O5S.C2H6/c1-34(23(36)15-41(2,37)38)11-12-35-10-9-21-24(35)25(32-16-31-21)33-17-7-8-22(20(27)13-17)39-18-5-3-4-6-19(14-18)40-26(28,29)30;1-2/h5,7-10,13-14,16H,3-4,6,11-12,15H2,1-2H3,(H,31,32,33);1-2H3.

What are the key properties of N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane?

N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane has a molecular weight of 644.12 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[6-(trifluoromethoxy)cyclohepta-1,6-dien-1-yl]oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-methyl-2-methylsulfonylacetamide;ethane is sourced from PubChem (CID 143966106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).