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

C27H35N5O2 — CID 67035992

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

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67035992) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67035992
• Molecular Formula: C27H35N5O2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.28
• IUPAC Name: 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1(C)CC[C@H](COc2cccc(-c3cn(C4CC(CN5CCC5)C4)c4ncnc(N)c34)c2)O1
• InChI: InChI=1S/C27H35N5O2/c1-27(2)8-7-22(34-27)16-33-21-6-3-5-19(13-21)23-15-32(26-24(23)25(28)29-17-30-26)20-11-18(12-20)14-31-9-4-10-31/h3,5-6,13,15,17-18,20,22H,4,7-12,14,16H2,1-2H3,(H2,28,29,30)/t18?,20?,22-/m1/s1
• InChIKey: BCTIPSBBPQBXAG-ZOGYUUGASA-N
• XLogP: 4.67
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67035992) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)CC[C@H](COc2cccc(-c3cn(C4CC(CN5CCC5)C4)c4ncnc(N)c34)c2)O1.

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

The InChIKey is BCTIPSBBPQBXAG-ZOGYUUGASA-N. The full InChI is InChI=1S/C27H35N5O2/c1-27(2)8-7-22(34-27)16-33-21-6-3-5-19(13-21)23-15-32(26-24(23)25(28)29-17-30-26)20-11-18(12-20)14-31-9-4-10-31/h3,5-6,13,15,17-18,20,22H,4,7-12,14,16H2,1-2H3,(H2,28,29,30)/t18?,20?,22-/m1/s1.

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

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 461.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2R)-5,5-dimethyloxolan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67035992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).