[6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

C32H36ClN7O2 — CID 162728600

About [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

[6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 162728600) has the molecular formula C32H36ClN7O2 and a molecular weight of 586.14 g/mol. Its IUPAC name is [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
• PubChem CID: 162728600
• Molecular Formula: C32H36ClN7O2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.26
• IUPAC Name: [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C#CC4(O)C5CC6CC4CC(Cl)(C6)C5)ccc3n2)CCN1
• InChI: InChI=1S/C32H36ClN7O2/c1-18-17-40(9-8-34-18)30(41)29-35-25-5-2-19(6-7-32(42)22-10-20-11-23(32)16-31(33,14-20)15-22)12-24(25)28(37-29)36-27-13-26(38-39-27)21-3-4-21/h2,5,12-13,18,20-23,34,42H,3-4,8-11,14-17H2,1H3,(H2,35,36,37,38,39)/t18-,20?,22?,23?,31?,32?/m1/s1
• InChIKey: NTPAWFODJKGZDM-PAMAJJBDSA-N
• XLogP: 4.31
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?

The IUPAC name of [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 162728600) is [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.

What is the SMILES notation for [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?

The canonical SMILES for [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C#CC4(O)C5CC6CC4CC(Cl)(C6)C5)ccc3n2)CCN1.

What is the InChIKey of [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?

The InChIKey is NTPAWFODJKGZDM-PAMAJJBDSA-N. The full InChI is InChI=1S/C32H36ClN7O2/c1-18-17-40(9-8-34-18)30(41)29-35-25-5-2-19(6-7-32(42)22-10-20-11-23(32)16-31(33,14-20)15-22)12-24(25)28(37-29)36-27-13-26(38-39-27)21-3-4-21/h2,5,12-13,18,20-23,34,42H,3-4,8-11,14-17H2,1H3,(H2,35,36,37,38,39)/t18-,20?,22?,23?,31?,32?/m1/s1.

What are the key properties of [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?

[6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 586.14 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 162728600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).