1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C28H32F3N9O — CID 134564820

About 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 134564820) has the molecular formula C28H32F3N9O and a molecular weight of 567.62 g/mol. Its IUPAC name is 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 134564820
• Molecular Formula: C28H32F3N9O
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.27
• IUPAC Name: 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12
• InChI: InChI=1S/C28H32F3N9O/c1-4-17-11-19(12-20-15-33-26(32)36-25(17)20)23-14-24(37-39(23)3)35-27(41)34-21-6-5-18(22(13-21)28(29,30)31)16-40-9-7-38(2)8-10-40/h5-6,11-15H,4,7-10,16H2,1-3H3,(H2,32,33,36)(H2,34,35,37,41)
• InChIKey: ZTIBKCUHKWIMOD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 134564820) is 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.

What is the InChIKey of 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is ZTIBKCUHKWIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O/c1-4-17-11-19(12-20-15-33-26(32)36-25(17)20)23-14-24(37-39(23)3)35-27(41)34-21-6-5-18(22(13-21)28(29,30)31)16-40-9-7-38(2)8-10-40/h5-6,11-15H,4,7-10,16H2,1-3H3,(H2,32,33,36)(H2,34,35,37,41).

What are the key properties of 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 567.62 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134564820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).