N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid

C28H31F3N6O5 — CID 174242963

About N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid

N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 174242963) has the molecular formula C28H31F3N6O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 174242963
• Molecular Formula: C28H31F3N6O5
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(Nc3ccn(C)n3)nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc2cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30N6O3.C2HF3O2/c1-16-12-20-19(14-21(16)34-6)25(28-22-10-11-32(5)31-22)29-24(27-20)17-8-7-9-18(13-17)35-15-23(33)30-26(2,3)4;3-2(4,5)1(6)7/h7-14H,15H2,1-6H3,(H,30,33)(H,27,28,29,31);(H,6,7)
• InChIKey: VNNWZINSQACVFT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid (CID 174242963) is N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid is COc1cc2c(Nc3ccn(C)n3)nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc2cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is VNNWZINSQACVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.C2HF3O2/c1-16-12-20-19(14-21(16)34-6)25(28-22-10-11-32(5)31-22)29-24(27-20)17-8-7-9-18(13-17)35-15-23(33)30-26(2,3)4;3-2(4,5)1(6)7/h7-14H,15H2,1-6H3,(H,30,33)(H,27,28,29,31);(H,6,7).

What are the key properties of N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid?

N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-methoxy-7-methyl-4-[(1-methylpyrazol-3-yl)amino]quinazolin-2-yl]phenoxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174242963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).