2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol

C₂₇H₃₀ClN₅O₂ — CID 129165868

About 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol

2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol (PubChem CID 129165868) has the molecular formula C₂₇H₃₀ClN₅O₂ and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol
• PubChem CID: 129165868
• Molecular Formula: C₂₇H₃₀ClN₅O₂
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol
• SMILES: Cc1noc(C)c1-c1ccc2nc(N3CCC(CCO)CC3)nc(NCc3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C27H30ClN5O2/c1-17-25(18(2)35-32-17)21-6-7-24-23(15-21)26(29-16-20-4-3-5-22(28)14-20)31-27(30-24)33-11-8-19(9-12-33)10-13-34/h3-7,14-15,19,34H,8-13,16H2,1-2H3,(H,29,30,31)
• InChIKey: VBSFOPAANJOHIH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol?

The IUPAC name of 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol (CID 129165868) is 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol.

What is the SMILES notation for 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol?

The canonical SMILES for 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol is Cc1noc(C)c1-c1ccc2nc(N3CCC(CCO)CC3)nc(NCc3cccc(Cl)c3)c2c1.

What is the InChIKey of 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol?

The InChIKey is VBSFOPAANJOHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-17-25(18(2)35-32-17)21-6-7-24-23(15-21)26(29-16-20-4-3-5-22(28)14-20)31-27(30-24)33-11-8-19(9-12-33)10-13-34/h3-7,14-15,19,34H,8-13,16H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol?

2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol has a molecular weight of 492.02 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 129165868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129165868 — identifiers, structure, computed properties (public domain)

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