7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H36N5O3P — CID 156817017

About 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156817017) has the molecular formula C26H36N5O3P and a molecular weight of 497.58 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 156817017
• Molecular Formula: C26H36N5O3P
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.26
• IUPAC Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCOP(=O)(CCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)OCC
• InChI: InChI=1S/C26H36N5O3P/c1-3-33-35(32,34-4-2)12-9-19-7-5-8-21(13-19)23-17-31(26-24(23)25(27)28-18-29-26)22-14-20(15-22)16-30-10-6-11-30/h5,7-8,13,17-18,20,22H,3-4,6,9-12,14-16H2,1-2H3,(H2,27,28,29)
• InChIKey: MQABDWYSXWFPDF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 156817017) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCOP(=O)(CCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)OCC.

What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is MQABDWYSXWFPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O3P/c1-3-33-35(32,34-4-2)12-9-19-7-5-8-21(13-19)23-17-31(26-24(23)25(27)28-18-29-26)22-14-20(15-22)16-30-10-6-11-30/h5,7-8,13,17-18,20,22H,3-4,6,9-12,14-16H2,1-2H3,(H2,27,28,29).

What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.58 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156817017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).