N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide

C23H28N8O2 — CID 176647811

About N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide

N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide (PubChem CID 176647811) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide
• PubChem CID: 176647811
• Molecular Formula: C23H28N8O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.23
• IUPAC Name: N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide
• SMILES: [H]/N=C/c1c(C#CC(=O)NC2CC3(CNC3)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1
• InChI: InChI=1S/C23H28N8O2/c1-15-12-33-7-6-31(15)20-8-16(18(11-24)22(29-20)28-19-4-5-26-30-19)2-3-21(32)27-17-9-23(10-17)13-25-14-23/h4-5,8,11,15,17,24-25H,6-7,9-10,12-14H2,1H3,(H,27,32)(H2,26,28,29,30)/b24-11+/t15-/m1/s1
• InChIKey: MHQGPAZWBSIETH-SWKNLOBNSA-N
• XLogP: 0.99
• TPSA: 131.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	5
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 N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide?

The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide (CID 176647811) is N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide.

What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide?

The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide is [H]/N=C/c1c(C#CC(=O)NC2CC3(CNC3)C2)cc(N2CCOC[C@H]2C)nc1Nc1ccn[nH]1.

What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide?

The InChIKey is MHQGPAZWBSIETH-SWKNLOBNSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-15-12-33-7-6-31(15)20-8-16(18(11-24)22(29-20)28-19-4-5-26-30-19)2-3-21(32)27-17-9-23(10-17)13-25-14-23/h4-5,8,11,15,17,24-25H,6-7,9-10,12-14H2,1H3,(H,27,32)(H2,26,28,29,30)/b24-11+/t15-/m1/s1.

What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide?

N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide has a molecular weight of 448.53 g/mol, XLogP of 0.99, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 176647811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).