N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C33H40F3N7O2 — CID 137351938

IUPACN-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(C)CCOC)CC3)nc12
InChIInChI=1S/C33H40F3N7O2/c1-5-22-17-23(28-19-29(41-43(28)3)39-30(44)16-21-7-6-8-25(15-21)33(34,35)36)18-24-20-37-32(40-31(22)24)38-26-9-11-27(12-10-26)42(2)13-14-45-4/h6-8,15,17-20,26-27H,5,9-14,16H2,1-4H3,(H,37,38,40)(H,39,41,44)
InChIKeyPMZAFVMSZCIYNM-UHFFFAOYSA-N
MW623.72 g/mol
LogP6.09
Rot. Bonds11

About N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137351938) has the molecular formula C33H40F3N7O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID137351938
Molecular FormulaC33H40F3N7O2
Molecular Weight623.72 g/mol
Exact Mass623.32
IUPAC NameN-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(C)CCOC)CC3)nc12
InChIInChI=1S/C33H40F3N7O2/c1-5-22-17-23(28-19-29(41-43(28)3)39-30(44)16-21-7-6-8-25(15-21)33(34,35)36)18-24-20-37-32(40-31(22)24)38-26-9-11-27(12-10-26)42(2)13-14-45-4/h6-8,15,17-20,26-27H,5,9-14,16H2,1-4H3,(H,37,38,40)(H,39,41,44)
InChIKeyPMZAFVMSZCIYNM-UHFFFAOYSA-N
XLogP6.09
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 137351938) is N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N(C)CCOC)CC3)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PMZAFVMSZCIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O2/c1-5-22-17-23(28-19-29(41-43(28)3)39-30(44)16-21-7-6-8-25(15-21)33(34,35)36)18-24-20-37-32(40-31(22)24)38-26-9-11-27(12-10-26)42(2)13-14-45-4/h6-8,15,17-20,26-27H,5,9-14,16H2,1-4H3,(H,37,38,40)(H,39,41,44).
What are the key properties of N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[8-ethyl-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 623.72 g/mol, XLogP of 6.09, 11 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-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137351938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).