N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide

C27H27ClF3N5O4S — CID 90850466

About N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide (PubChem CID 90850466) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide
• PubChem CID: 90850466
• Molecular Formula: C27H27ClF3N5O4S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.14
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide
• SMILES: CCS(=O)(=O)C(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C27H27ClF3N5O4S/c1-4-41(38,39)26(2,3)25(37)32-11-13-36-12-10-21-23(36)24(34-16-33-21)35-18-8-9-22(20(28)15-18)40-19-7-5-6-17(14-19)27(29,30)31/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,32,37)(H,33,34,35)
• InChIKey: IINBVAZRWNDHFS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide (CID 90850466) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide is CCS(=O)(=O)C(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide?

The InChIKey is IINBVAZRWNDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4S/c1-4-41(38,39)26(2,3)25(37)32-11-13-36-12-10-21-23(36)24(34-16-33-21)35-18-8-9-22(20(28)15-18)40-19-7-5-6-17(14-19)27(29,30)31/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,32,37)(H,33,34,35).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide?

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide has a molecular weight of 610.06 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonyl-2-methylpropanamide is sourced from PubChem (CID 90850466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).