N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane

C33H43F3N8O — CID 142369002

IUPACN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane
SMILESCCC.CCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12
InChIInChI=1S/C30H35F3N8O.C3H8/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41;1-3-2/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42);3H2,1-2H3
InChIKeyXIWRGENGGUMINJ-UHFFFAOYSA-N
MW624.76 g/mol
LogP6.00
Rot. Bonds8

About N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane

N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane (PubChem CID 142369002) has the molecular formula C33H43F3N8O and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane
PubChem CID142369002
Molecular FormulaC33H43F3N8O
Molecular Weight624.76 g/mol
Exact Mass624.35
IUPAC NameN-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane
SMILESCCC.CCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12
InChIInChI=1S/C30H35F3N8O.C3H8/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41;1-3-2/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42);3H2,1-2H3
InChIKeyXIWRGENGGUMINJ-UHFFFAOYSA-N
XLogP6.00
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bafetinib
CID 11387605
Pluripotin
CID 12003241
Aminoquinazoline, 19
CID 24863072
Hth-01-015
CID 78357766
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737057
US10513523, Example 172
CID 122656081
US10513523, Example 190
CID 122656171
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane?
The IUPAC name of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane (CID 142369002) is N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane.
What is the SMILES notation for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane?
The canonical SMILES for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane is CCC.CCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane?
The InChIKey is XIWRGENGGUMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O.C3H8/c1-5-20-14-22(15-23-17-35-29(34-2)37-28(20)23)25-16-26(38-40(25)4)36-27(42)13-19-6-7-21(24(12-19)30(31,32)33)18-41-10-8-39(3)9-11-41;1-3-2/h6-7,12,14-17H,5,8-11,13,18H2,1-4H3,(H,34,35,37)(H,36,38,42);3H2,1-2H3.
What are the key properties of N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane?
N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane has a molecular weight of 624.76 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide;propane is sourced from PubChem (CID 142369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).