N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide

C25H27FN6O3 — CID 150912998

About N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide (PubChem CID 150912998) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 150912998
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
• SMILES: CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3cn[nH]c3)c2c1F
• InChI: InChI=1S/C25H27FN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16-12-27-28-13-16)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13H,5,14H2,1-4H3,(H,27,28)(H,32,33)(H,29,30,31)
• InChIKey: LCJSVMKBBGRXNB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide (CID 150912998) is N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide is CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3cn[nH]c3)c2c1F.

What is the InChIKey of N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide?

The InChIKey is LCJSVMKBBGRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16-12-27-28-13-16)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13H,5,14H2,1-4H3,(H,27,28)(H,32,33)(H,29,30,31).

What are the key properties of N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide?

N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 478.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 150912998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).