7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H38N5O3P — CID 157199343

About 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157199343) has the molecular formula C27H38N5O3P and a molecular weight of 511.61 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 157199343
• Molecular Formula: C27H38N5O3P
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.27
• IUPAC Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=P(CCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)(OCC)OCC
• InChI: InChI=1S/C27H38N5O3P/c1-4-34-36(3,35-5-2)13-12-33-23-9-6-8-21(16-23)24-18-32(27-25(24)26(28)29-19-30-27)22-14-20(15-22)17-31-10-7-11-31/h6,8-9,16,18-20,22H,3-5,7,10-15,17H2,1-2H3,(H2,28,29,30)
• InChIKey: MSRHGQAACVESJH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.07
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-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 157199343) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=P(CCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1)(OCC)OCC.

What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is MSRHGQAACVESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N5O3P/c1-4-34-36(3,35-5-2)13-12-33-23-9-6-8-21(16-23)24-18-32(27-25(24)26(28)29-19-30-27)22-14-20(15-22)17-31-10-7-11-31/h6,8-9,16,18-20,22H,3-5,7,10-15,17H2,1-2H3,(H2,28,29,30).

What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 511.61 g/mol, XLogP of 5.07, 12 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-[diethoxy(methylidene)-λ5-phosphanyl]ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157199343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).