cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

C36H47F3N8O2 — CID 142488806

IUPACcyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12.NC1CCCCC1
InChIInChI=1S/C30H34F3N7O2.C6H13N/c1-5-19-14-20(15-21-17-35-29(34-2)37-28(19)21)24-16-26(38-40(24)4)36-27(41)13-18-6-7-25(23(12-18)30(31,32)33)42-22-8-10-39(3)11-9-22;7-6-4-2-1-3-5-6/h6-7,12,14-17,22H,5,8-11,13H2,1-4H3,(H,34,35,37)(H,36,38,41);6H,1-5,7H2
InChIKeyLBAOLBCQOYHMTJ-UHFFFAOYSA-N
MW680.82 g/mol
LogP6.59
Rot. Bonds8

About cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 142488806) has the molecular formula C36H47F3N8O2 and a molecular weight of 680.82 g/mol. Its IUPAC name is cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Namecyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID142488806
Molecular FormulaC36H47F3N8O2
Molecular Weight680.82 g/mol
Exact Mass680.38
IUPAC Namecyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12.NC1CCCCC1
InChIInChI=1S/C30H34F3N7O2.C6H13N/c1-5-19-14-20(15-21-17-35-29(34-2)37-28(19)21)24-16-26(38-40(24)4)36-27(41)13-18-6-7-25(23(12-18)30(31,32)33)42-22-8-10-39(3)11-9-22;7-6-4-2-1-3-5-6/h6-7,12,14-17,22H,5,8-11,13H2,1-4H3,(H,34,35,37)(H,36,38,41);6H,1-5,7H2
InChIKeyLBAOLBCQOYHMTJ-UHFFFAOYSA-N
XLogP6.59
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-ethyl-6-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-(4-methoxyphenyl)acetamide
CID 1983669
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-(trifluoromethyl)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151856
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-methylbenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151878
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)-N-(1-(trifluoromethyl)-1H-pyrazol-5-yl)butanamide
CID 146318403
US8735386, III-67
CID 68059495
5-fluoro-N-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247229
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250306
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
CID 71250402
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71529035
5-fluoro-N-((S)-(3-fluoro-4-methoxyphenyl)(1-methyl-1H-pyrazol-4-yl)methyl)-2-((3S,4S)-3-fluorotetrahydro-2H-pyran-4-ylamino)quinazoline-7-carboxamide
CID 71529170
3-((4-((4-(3-(3-isopropyl-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)naphthalen-1-yl)oxy)pyrimidin-2-yl)amino)-N-(2-morpholinoethyl)-5-(trifluoromethyl)benzamide
CID 73330873

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (CID 142488806) is cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC)nc12.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LBAOLBCQOYHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2.C6H13N/c1-5-19-14-20(15-21-17-35-29(34-2)37-28(19)21)24-16-26(38-40(24)4)36-27(41)13-18-6-7-25(23(12-18)30(31,32)33)42-22-8-10-39(3)11-9-22;7-6-4-2-1-3-5-6/h6-7,12,14-17,22H,5,8-11,13H2,1-4H3,(H,34,35,37)(H,36,38,41);6H,1-5,7H2.
What are the key properties of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 680.82 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 142488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).