tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate

C33H42N6O5 — CID 167060495

About tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate (PubChem CID 167060495) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate
• PubChem CID: 167060495
• Molecular Formula: C33H42N6O5
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.32
• IUPAC Name: tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate
• SMILES: CCn1ncc(CN(C)C(=O)c2nc(-c3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C)c3)nc3ccc(O)cc23)c1C
• InChI: InChI=1S/C33H42N6O5/c1-9-39-22(3)24(19-34-39)20-38(8)31(41)29-26-18-25(40)12-13-27(26)35-30(36-29)23-11-14-28(21(2)17-23)43-16-10-15-37(7)32(42)44-33(4,5)6/h11-14,17-19,40H,9-10,15-16,20H2,1-8H3
• InChIKey: YBBFDOUUOMWULK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate (CID 167060495) is tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate is CCn1ncc(CN(C)C(=O)c2nc(-c3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C)c3)nc3ccc(O)cc23)c1C.

What is the InChIKey of tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate?

The InChIKey is YBBFDOUUOMWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-9-39-22(3)24(19-34-39)20-38(8)31(41)29-26-18-25(40)12-13-27(26)35-30(36-29)23-11-14-28(21(2)17-23)43-16-10-15-37(7)32(42)44-33(4,5)6/h11-14,17-19,40H,9-10,15-16,20H2,1-8H3.

What are the key properties of tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate?

tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate has a molecular weight of 602.74 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 167060495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).