1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride

C28H31ClN6O2 — CID 164990255

About 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride

1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride (PubChem CID 164990255) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
• PubChem CID: 164990255
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
• SMILES: CC1CN(c2ccnc(CC(=O)Cc3ccc(C4=Nc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.Cl
• InChI: InChI=1S/C28H30N6O2.ClH/c1-19-16-34(17-19)23-6-7-29-22(13-23)14-24(35)12-20-2-4-21(5-3-20)25-15-26-27(32-25)28(31-18-30-26)33-8-10-36-11-9-33;/h2-7,13,18-19H,8-12,14-17H2,1H3;1H
• InChIKey: ZCWOBVPFKIVVQM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 83.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride?

The IUPAC name of 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride (CID 164990255) is 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride.

What is the SMILES notation for 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride?

The canonical SMILES for 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride is CC1CN(c2ccnc(CC(=O)Cc3ccc(C4=Nc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.Cl.

What is the InChIKey of 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride?

The InChIKey is ZCWOBVPFKIVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.ClH/c1-19-16-34(17-19)23-6-7-29-22(13-23)14-24(35)12-20-2-4-21(5-3-20)25-15-26-27(32-25)28(31-18-30-26)33-8-10-36-11-9-33;/h2-7,13,18-19H,8-12,14-17H2,1H3;1H.

What are the key properties of 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride?

1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride has a molecular weight of 519.05 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride is sourced from PubChem (CID 164990255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).