2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide

C25H31ClN8O3 — CID 162645542

About 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide

2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide (PubChem CID 162645542) has the molecular formula C25H31ClN8O3 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide
• PubChem CID: 162645542
• Molecular Formula: C25H31ClN8O3
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide
• SMILES: CONC(=O)c1ccccc1Nc1cc(Nc2cnn3c2CN(CCN2CCOCC2)CC3)ncc1Cl
• InChI: InChI=1S/C25H31ClN8O3/c1-36-31-25(35)18-4-2-3-5-20(18)29-21-14-24(27-15-19(21)26)30-22-16-28-34-9-8-33(17-23(22)34)7-6-32-10-12-37-13-11-32/h2-5,14-16H,6-13,17H2,1H3,(H,31,35)(H2,27,29,30)
• InChIKey: TVBLZNSXXIWIKX-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 108.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?

The IUPAC name of 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide (CID 162645542) is 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide is CONC(=O)c1ccccc1Nc1cc(Nc2cnn3c2CN(CCN2CCOCC2)CC3)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?

The InChIKey is TVBLZNSXXIWIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O3/c1-36-31-25(35)18-4-2-3-5-20(18)29-21-14-24(27-15-19(21)26)30-22-16-28-34-9-8-33(17-23(22)34)7-6-32-10-12-37-13-11-32/h2-5,14-16H,6-13,17H2,1H3,(H,31,35)(H2,27,29,30).

What are the key properties of 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?

2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide has a molecular weight of 527.03 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[5-(2-morpholin-4-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide is sourced from PubChem (CID 162645542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).