4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol

C30H43N3O2Si — CID 157431527

About 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol

4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol (PubChem CID 157431527) has the molecular formula C30H43N3O2Si and a molecular weight of 505.78 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol
• PubChem CID: 157431527
• Molecular Formula: C30H43N3O2Si
• Molecular Weight: 505.78 g/mol
• Exact Mass: 505.31
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol
• SMILES: Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4(O)CCC(O[Si](C)(C)C(C)(C)C)CC4)cc23)c1
• InChI: InChI=1S/C30H43N3O2Si/c1-20-10-9-11-23(18-20)21(2)31-28-26-19-24(12-13-27(26)32-22(3)33-28)30(34)16-14-25(15-17-30)35-36(7,8)29(4,5)6/h9-13,18-19,21,25,34H,14-17H2,1-8H3,(H,31,32,33)/t21-,25?,30?/m1/s1
• InChIKey: BQPCSSYJICKUEP-ASHIEUMCSA-N
• XLogP: 7.57
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol (CID 157431527) is 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol is Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4(O)CCC(O[Si](C)(C)C(C)(C)C)CC4)cc23)c1.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol?

The InChIKey is BQPCSSYJICKUEP-ASHIEUMCSA-N. The full InChI is InChI=1S/C30H43N3O2Si/c1-20-10-9-11-23(18-20)21(2)31-28-26-19-24(12-13-27(26)32-22(3)33-28)30(34)16-14-25(15-17-30)35-36(7,8)29(4,5)6/h9-13,18-19,21,25,34H,14-17H2,1-8H3,(H,31,32,33)/t21-,25?,30?/m1/s1.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol?

4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol has a molecular weight of 505.78 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 157431527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).