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

C28H31ClN6O2 — CID 165038315

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

1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride (PubChem CID 165038315) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
• PubChem CID: 165038315
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
• SMILES: Cl.NC1CN(c2ccnc(CC(=O)Cc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1
• InChI: InChI=1S/C28H30N6O2.ClH/c29-22-16-34(17-22)24-5-6-30-23(14-24)15-25(35)11-19-1-3-20(4-2-19)21-12-26-27(13-21)31-18-32-28(26)33-7-9-36-10-8-33;/h1-6,12,14,18,22H,7-11,13,15-17,29H2;1H
• InChIKey: MBYOJZAGQRGBOQ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• 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	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride (CID 165038315) is 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride.

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

The canonical SMILES for 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride is Cl.NC1CN(c2ccnc(CC(=O)Cc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.

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

The InChIKey is MBYOJZAGQRGBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.ClH/c29-22-16-34(17-22)24-5-6-30-23(14-24)15-25(35)11-19-1-3-20(4-2-19)21-12-26-27(13-21)31-18-32-28(26)33-7-9-36-10-8-33;/h1-6,12,14,18,22H,7-11,13,15-17,29H2;1H.

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

1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride has a molecular weight of 519.05 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride is sourced from PubChem (CID 165038315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).