[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone

C26H25ClN8O2 — CID 59785026

About [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone

[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 59785026) has the molecular formula C26H25ClN8O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 59785026
• Molecular Formula: C26H25ClN8O2
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.18
• IUPAC Name: [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone
• SMILES: COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(c5ccc(Cl)nc5)CC4)c(N)n3)nc1-2
• InChI: InChI=1S/C26H25ClN8O2/c1-37-19-5-6-20-16(12-19)2-3-17-13-30-26(31-23(17)20)35-15-21(24(28)32-35)25(36)34-10-8-33(9-11-34)18-4-7-22(27)29-14-18/h4-7,12-15H,2-3,8-11H2,1H3,(H2,28,32)
• InChIKey: IFKPOCKMELPONW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 115.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone (CID 59785026) is [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)N4CCN(c5ccc(Cl)nc5)CC4)c(N)n3)nc1-2.

What is the InChIKey of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is IFKPOCKMELPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O2/c1-37-19-5-6-20-16(12-19)2-3-17-13-30-26(31-23(17)20)35-15-21(24(28)32-35)25(36)34-10-8-33(9-11-34)18-4-7-22(27)29-14-18/h4-7,12-15H,2-3,8-11H2,1H3,(H2,28,32).

What are the key properties of [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone?

[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 516.99 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59785026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).