N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

C35H43F3N8O2 — CID 137352449

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-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(NC3CCC(N)CC3)nc12
InChIInChI=1S/C35H43F3N8O2/c1-4-22-17-23(18-24-20-40-34(43-33(22)24)41-26-8-6-25(39)7-9-26)29-19-31(44-46(29)3)42-32(47)16-21-5-10-30(28(15-21)35(36,37)38)48-27-11-13-45(2)14-12-27/h5,10,15,17-20,25-27H,4,6-9,11-14,16,39H2,1-3H3,(H,40,41,43)(H,42,44,47)
InChIKeyNFZKICLUQRJZAD-UHFFFAOYSA-N
MW664.78 g/mol
LogP5.95
Rot. Bonds9

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352449) has the molecular formula C35H43F3N8O2 and a molecular weight of 664.78 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID137352449
Molecular FormulaC35H43F3N8O2
Molecular Weight664.78 g/mol
Exact Mass664.35
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-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(NC3CCC(N)CC3)nc12
InChIInChI=1S/C35H43F3N8O2/c1-4-22-17-23(18-24-20-40-34(43-33(22)24)41-26-8-6-25(39)7-9-26)29-19-31(44-46(29)3)42-32(47)16-21-5-10-30(28(15-21)35(36,37)38)48-27-11-13-45(2)14-12-27/h5,10,15,17-20,25-27H,4,6-9,11-14,16,39H2,1-3H3,(H,40,41,43)(H,42,44,47)
InChIKeyNFZKICLUQRJZAD-UHFFFAOYSA-N
XLogP5.95
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-(2-morpholinopyrimidin-4-yloxy)-5-(trifluoromethyl)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151856
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
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250306
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
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
CID 146318452
6-[3-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
CID 23725350
[1-[4-[[6-[3-Fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23725407
N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 25073623
N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 58829421
1-(4-(2-(3-(5-t-butyl-2-p-tolyl-2H-pyrazol-3-yl)-ureidomethyl)-4-fluorophenoxy)pyrimidin-2-yl)piperidin-3-carboxylic acid diethylamide
CID 59151853

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (CID 137352449) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-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(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NFZKICLUQRJZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N8O2/c1-4-22-17-23(18-24-20-40-34(43-33(22)24)41-26-8-6-25(39)7-9-26)29-19-31(44-46(29)3)42-32(47)16-21-5-10-30(28(15-21)35(36,37)38)48-27-11-13-45(2)14-12-27/h5,10,15,17-20,25-27H,4,6-9,11-14,16,39H2,1-3H3,(H,40,41,43)(H,42,44,47).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 664.78 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).