4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one

C24H30N6O3 — CID 176647407

About 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one

4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one (PubChem CID 176647407) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one.

Molecular Properties

• Compound Name: 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one
• PubChem CID: 176647407
• Molecular Formula: C24H30N6O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.24
• IUPAC Name: 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one
• SMILES: [H]/N=C/c1c(C2(O)CCC(C#CC(C)=O)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C24H30N6O3/c1-16-15-33-12-11-30(16)22-13-20(19(14-25)23(28-22)27-21-7-10-26-29-21)24(32)8-5-18(6-9-24)4-3-17(2)31/h7,10,13-14,16,18,25,32H,5-6,8-9,11-12,15H2,1-2H3,(H2,26,27,28,29)/b25-14+/t16-,18?,24?/m1/s1
• InChIKey: OYBHTYPXGPJXAV-ZFRRTHLRSA-N
• XLogP: 2.74
• TPSA: 127.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one?

The IUPAC name of 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one (CID 176647407) is 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one.

What is the SMILES notation for 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one?

The canonical SMILES for 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one is [H]/N=C/c1c(C2(O)CCC(C#CC(C)=O)CC2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one?

The InChIKey is OYBHTYPXGPJXAV-ZFRRTHLRSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16-15-33-12-11-30(16)22-13-20(19(14-25)23(28-22)27-21-7-10-26-29-21)24(32)8-5-18(6-9-24)4-3-17(2)31/h7,10,13-14,16,18,25,32H,5-6,8-9,11-12,15H2,1-2H3,(H2,26,27,28,29)/b25-14+/t16-,18?,24?/m1/s1.

What are the key properties of 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one?

4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one has a molecular weight of 450.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one is sourced from PubChem (CID 176647407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).