N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol

C29H33F3N6O2 — CID 142488805

IUPACN-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.OC1CCCCC1
InChIInChI=1S/C23H21F3N6O.C6H12O/c1-3-14-9-15(10-16-12-28-22(27)30-21(14)16)18-11-19(31-32(18)2)29-20(33)8-13-5-4-6-17(7-13)23(24,25)26;7-6-4-2-1-3-5-6/h4-7,9-12H,3,8H2,1-2H3,(H2,27,28,30)(H,29,31,33);6-7H,1-5H2
InChIKeyVXNRMSRXDHNZGO-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.69
Rot. Bonds5

About N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol

N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol (PubChem CID 142488805) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol.

Molecular Properties

Compound NameN-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol
PubChem CID142488805
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC NameN-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.OC1CCCCC1
InChIInChI=1S/C23H21F3N6O.C6H12O/c1-3-14-9-15(10-16-12-28-22(27)30-21(14)16)18-11-19(31-32(18)2)29-20(33)8-13-5-4-6-17(7-13)23(24,25)26;7-6-4-2-1-3-5-6/h4-7,9-12H,3,8H2,1-2H3,(H2,27,28,30)(H,29,31,33);6-7H,1-5H2
InChIKeyVXNRMSRXDHNZGO-UHFFFAOYSA-N
XLogP5.69
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pluripotin
CID 12003241
5-[2-(4-Fluorophenyl)-7-(4-hydroxy-1-piperidinyl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one
CID 122656119
Xmu-MP-3
CID 122648639
US10513523, Example 193
CID 122656133
N-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 156038280
US11673893, Example 62
CID 156146434
N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145981335
N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-ethylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145990208
N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-fluorobenzamide
CID 68212542
1-N-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71289212
US9862707, Example 25
CID 118393738
US9862707, Example 61
CID 118393997

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol?
The IUPAC name of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol (CID 142488805) is N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol.
What is the SMILES notation for N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol?
The canonical SMILES for N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.OC1CCCCC1.
What is the InChIKey of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol?
The InChIKey is VXNRMSRXDHNZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O.C6H12O/c1-3-14-9-15(10-16-12-28-22(27)30-21(14)16)18-11-19(31-32(18)2)29-20(33)8-13-5-4-6-17(7-13)23(24,25)26;7-6-4-2-1-3-5-6/h4-7,9-12H,3,8H2,1-2H3,(H2,27,28,30)(H,29,31,33);6-7H,1-5H2.
What are the key properties of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol?
N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol has a molecular weight of 554.62 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;cyclohexanol is sourced from PubChem (CID 142488805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).