1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H17ClF3N5O3 — CID 52943668

About 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52943668) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 52943668
• Molecular Formula: C22H17ClF3N5O3
• Molecular Weight: 491.86 g/mol
• Exact Mass: 491.10
• IUPAC Name: 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCO)c23)cc1Cl
• InChI: InChI=1S/C22H17ClF3N5O3/c23-16-11-15(34-20-19-18(27-12-28-20)6-7-31(19)8-9-32)4-5-17(16)30-21(33)29-14-3-1-2-13(10-14)22(24,25)26/h1-7,10-12,32H,8-9H2,(H2,29,30,33)
• InChIKey: BJDIZSHPDXCEFW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52943668) is 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCO)c23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is BJDIZSHPDXCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-16-11-15(34-20-19-18(27-12-28-20)6-7-31(19)8-9-32)4-5-17(16)30-21(33)29-14-3-1-2-13(10-14)22(24,25)26/h1-7,10-12,32H,8-9H2,(H2,29,30,33).

What are the key properties of 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 491.86 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52943668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).