3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride

C25H24Cl2F3N5O4S — CID 67520514

About 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride

3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride (PubChem CID 67520514) has the molecular formula C25H24Cl2F3N5O4S and a molecular weight of 618.47 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride
• PubChem CID: 67520514
• Molecular Formula: C25H24Cl2F3N5O4S
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.09
• IUPAC Name: 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride
• SMILES: CS(=O)(=O)CCNC(=O)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.Cl
• InChI: InChI=1S/C25H23ClF3N5O4S.ClH/c1-39(36,37)12-9-30-22(35)8-11-34-10-7-20-23(34)24(32-15-31-20)33-17-5-6-21(19(26)14-17)38-18-4-2-3-16(13-18)25(27,28)29;/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,30,35)(H,31,32,33);1H
• InChIKey: QSLHDQKVLVJIQK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride?

The IUPAC name of 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride (CID 67520514) is 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride.

What is the SMILES notation for 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride?

The canonical SMILES for 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride is CS(=O)(=O)CCNC(=O)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.Cl.

What is the InChIKey of 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride?

The InChIKey is QSLHDQKVLVJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4S.ClH/c1-39(36,37)12-9-30-22(35)8-11-34-10-7-20-23(34)24(32-15-31-20)33-17-5-6-21(19(26)14-17)38-18-4-2-3-16(13-18)25(27,28)29;/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,30,35)(H,31,32,33);1H.

What are the key properties of 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride?

3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride has a molecular weight of 618.47 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride is sourced from PubChem (CID 67520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).