N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide

C31H31FN6O3 — CID 142464805

About N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide

N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide (PubChem CID 142464805) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 142464805
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
• SMILES: CC[C@H](C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OCCF)ccc3n2)c1
• InChI: InChI=1S/C31H31FN6O3/c1-3-20(2)35-29(39)19-41-25-6-4-5-22(15-25)30-37-28-12-11-26(40-14-13-32)16-27(28)31(38-30)36-24-9-7-21(8-10-24)23-17-33-34-18-23/h4-12,15-18,20H,3,13-14,19H2,1-2H3,(H,33,34)(H,35,39)(H,36,37,38)/t20-/m0/s1
• InChIKey: HWKFQSUXHCLVJR-FQEVSTJZSA-N
• XLogP: 6.07
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide (CID 142464805) is N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide is CC[C@H](C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OCCF)ccc3n2)c1.

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

The InChIKey is HWKFQSUXHCLVJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-3-20(2)35-29(39)19-41-25-6-4-5-22(15-25)30-37-28-12-11-26(40-14-13-32)16-27(28)31(38-30)36-24-9-7-21(8-10-24)23-17-33-34-18-23/h4-12,15-18,20H,3,13-14,19H2,1-2H3,(H,33,34)(H,35,39)(H,36,37,38)/t20-/m0/s1.

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

N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 554.63 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[3-[6-(2-fluoroethoxy)-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 142464805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).