6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C₁₈H₁₃ClN₄O — CID 151327093

About 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 151327093) has the molecular formula C₁₈H₁₃ClN₄O and a molecular weight of 336.78 g/mol. Its IUPAC name is 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 151327093
• Molecular Formula: C₁₈H₁₃ClN₄O
• Molecular Weight: 336.78 g/mol
• Exact Mass: 336.08
• IUPAC Name: 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2[nH]c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C18H13ClN4O/c19-16-14(15-17(20)21-10-22-18(15)23-16)11-6-8-13(9-7-11)24-12-4-2-1-3-5-12/h1-10H,(H3,20,21,22,23)
• InChIKey: OHRBXZNLJXIDDT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.78
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 151327093) is 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2[nH]c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is OHRBXZNLJXIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-16-14(15-17(20)21-10-22-18(15)23-16)11-6-8-13(9-7-11)24-12-4-2-1-3-5-12/h1-10H,(H3,20,21,22,23).

What are the key properties of 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 336.78 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 151327093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151327093 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.