4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile

C28H19Cl2F3N8O — CID 161482016

About 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile

4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile (PubChem CID 161482016) has the molecular formula C28H19Cl2F3N8O and a molecular weight of 611.42 g/mol. Its IUPAC name is 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile
• PubChem CID: 161482016
• Molecular Formula: C28H19Cl2F3N8O
• Molecular Weight: 611.42 g/mol
• Exact Mass: 610.10
• IUPAC Name: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile
• SMILES: Clc1ncnc2cc[nH]c12.N#CCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C22H15ClF3N5O.C6H4ClN3/c23-17-12-15(5-6-19(17)32-16-4-1-3-14(11-16)22(24,25)26)30-21-20-18(28-13-29-21)7-10-31(20)9-2-8-27;7-6-5-4(1-2-8-5)9-3-10-6/h1,3-7,10-13H,2,9H2,(H,28,29,30);1-3,8H
• InChIKey: WEMIQYSFXXCPOS-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.42
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile?

The IUPAC name of 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile (CID 161482016) is 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile.

What is the SMILES notation for 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile?

The canonical SMILES for 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile is Clc1ncnc2cc[nH]c12.N#CCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.

What is the InChIKey of 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile?

The InChIKey is WEMIQYSFXXCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O.C6H4ClN3/c23-17-12-15(5-6-19(17)32-16-4-1-3-14(11-16)22(24,25)26)30-21-20-18(28-13-29-21)7-10-31(20)9-2-8-27;7-6-5-4(1-2-8-5)9-3-10-6/h1,3-7,10-13H,2,9H2,(H,28,29,30);1-3,8H.

What are the key properties of 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile?

4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile has a molecular weight of 611.42 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5H-pyrrolo[3,2-d]pyrimidine;3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propanenitrile is sourced from PubChem (CID 161482016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).