(3-hydroxypyrrolidin-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 168803198

About (3-hydroxypyrrolidin-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-hydroxypyrrolidin-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 168803198) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-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-hydroxypyrrolidin-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: 168803198
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: (3-hydroxypyrrolidin-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: Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCC(O)C6)CC5)cc4)C3)c(C)n2n1
• InChI: InChI=1S/C29H38N6O3/c1-18-27(19(2)35-29(30-18)31-20(3)32-35)38-26-13-15-33(17-26)24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(37)34-14-12-25(36)16-34/h8-11,21,23,25-26,36H,4-7,12-17H2,1-3H3/t21?,23?,25?,26-/m1/s1
• InChIKey: NLFWSXKJGKLHPH-FDBLXJOFSA-N
• XLogP: 3.57
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
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-hydroxypyrrolidin-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-hydroxypyrrolidin-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 168803198) is (3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-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 Cc1nc2nc(C)c(O[C@@H]3CCN(c4ccc(C5CCC(C(=O)N6CCC(O)C6)CC5)cc4)C3)c(C)n2n1.

What is the InChIKey of (3-hydroxypyrrolidin-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 NLFWSXKJGKLHPH-FDBLXJOFSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-18-27(19(2)35-29(30-18)31-20(3)32-35)38-26-13-15-33(17-26)24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(37)34-14-12-25(36)16-34/h8-11,21,23,25-26,36H,4-7,12-17H2,1-3H3/t21?,23?,25?,26-/m1/s1.

What are the key properties of (3-hydroxypyrrolidin-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-hydroxypyrrolidin-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 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxypyrrolidin-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 168803198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).