3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol

C23H28N6O2S — CID 176647377

About 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 176647377) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol
• PubChem CID: 176647377
• Molecular Formula: C23H28N6O2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol
• SMILES: [H]/N=C/c1c(C#CC2(O)CC3CCC(C2)S3)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C23H28N6O2S/c1-15-14-31-9-8-29(15)21-10-16(4-6-23(30)11-17-2-3-18(12-23)32-17)19(13-24)22(27-21)26-20-5-7-25-28-20/h5,7,10,13,15,17-18,24,30H,2-3,8-9,11-12,14H2,1H3,(H2,25,26,27,28)/b24-13+/t15-,17?,18?,23?/m1/s1
• InChIKey: FKDUIUVBRWLFIC-YGCPWJHRSA-N
• XLogP: 2.91
• TPSA: 110.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 176647377) is 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol is [H]/N=C/c1c(C#CC2(O)CC3CCC(C2)S3)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol?

The InChIKey is FKDUIUVBRWLFIC-YGCPWJHRSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15-14-31-9-8-29(15)21-10-16(4-6-23(30)11-17-2-3-18(12-23)32-17)19(13-24)22(27-21)26-20-5-7-25-28-20/h5,7,10,13,15,17-18,24,30H,2-3,8-9,11-12,14H2,1H3,(H2,25,26,27,28)/b24-13+/t15-,17?,18?,23?/m1/s1.

What are the key properties of 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol?

3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 452.58 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 176647377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).