(3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

C29H38N6O3 — CID 162360828

About (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone

(3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (PubChem CID 162360828) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.

Molecular Properties

• Compound Name: (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
• PubChem CID: 162360828
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone
• SMILES: COC1CN(C(=O)C2CCC(c3ccc(N4CC[C@@H](Oc5c(C)nc6nc(C)nn6c5C)C4)cc3)CC2)C1
• InChI: InChI=1S/C29H38N6O3/c1-18-27(19(2)35-29(30-18)31-20(3)32-35)38-25-13-14-33(15-25)24-11-9-22(10-12-24)21-5-7-23(8-6-21)28(36)34-16-26(17-34)37-4/h9-12,21,23,25-26H,5-8,13-17H2,1-4H3/t21?,23?,25-/m1/s1
• InChIKey: ZCLKDEHAASWXRD-LQOCYXTFSA-N
• XLogP: 3.84
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?

The IUPAC name of (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone (CID 162360828) is (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone.

What is the SMILES notation for (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?

The canonical SMILES for (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is COC1CN(C(=O)C2CCC(c3ccc(N4CC[C@@H](Oc5c(C)nc6nc(C)nn6c5C)C4)cc3)CC2)C1.

What is the InChIKey of (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?

The InChIKey is ZCLKDEHAASWXRD-LQOCYXTFSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-18-27(19(2)35-29(30-18)31-20(3)32-35)38-25-13-14-33(15-25)24-11-9-22(10-12-24)21-5-7-23(8-6-21)28(36)34-16-26(17-34)37-4/h9-12,21,23,25-26H,5-8,13-17H2,1-4H3/t21?,23?,25-/m1/s1.

What are the key properties of (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone?

(3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone has a molecular weight of 518.66 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyazetidin-1-yl)-[4-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]cyclohexyl]methanone is sourced from PubChem (CID 162360828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).