N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide

C30H28N6O2 — CID 159077163

About N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide

N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide (PubChem CID 159077163) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 159077163
• Molecular Formula: C30H28N6O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
• SMILES: Cc1ccc2nc(-c3cccc(OCC(=O)NC4CCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1
• InChI: InChI=1S/C30H28N6O2/c1-19-8-13-27-26(14-19)30(34-24-11-9-20(10-12-24)22-16-31-32-17-22)36-29(35-27)21-4-2-7-25(15-21)38-18-28(37)33-23-5-3-6-23/h2,4,7-17,23H,3,5-6,18H2,1H3,(H,31,32)(H,33,37)(H,34,35,36)
• InChIKey: KAJXIGLFGLFHSO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide (CID 159077163) is N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide is Cc1ccc2nc(-c3cccc(OCC(=O)NC4CCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1.

What is the InChIKey of N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide?

The InChIKey is KAJXIGLFGLFHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-19-8-13-27-26(14-19)30(34-24-11-9-20(10-12-24)22-16-31-32-17-22)36-29(35-27)21-4-2-7-25(15-21)38-18-28(37)33-23-5-3-6-23/h2,4,7-17,23H,3,5-6,18H2,1H3,(H,31,32)(H,33,37)(H,34,35,36).

What are the key properties of N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide?

N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 504.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 159077163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).