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

C29H32F3N7O2 — CID 139436669

IUPACN-[5-(2-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(N)nc12
InChIInChI=1S/C29H32F3N7O2/c1-4-18-13-19(14-20-16-34-28(33)36-27(18)20)23-15-25(37-39(23)3)35-26(40)12-17-5-6-24(22(11-17)29(30,31)32)41-21-7-9-38(2)10-8-21/h5-6,11,13-16,21H,4,7-10,12H2,1-3H3,(H2,33,34,36)(H,35,37,40)
InChIKeyGSUIGRXDVGJCHQ-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.85
Rot. Bonds7

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

N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139436669) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[5-(2-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-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID139436669
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC NameN-[5-(2-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(N)nc12
InChIInChI=1S/C29H32F3N7O2/c1-4-18-13-19(14-20-16-34-28(33)36-27(18)20)23-15-25(37-39(23)3)35-26(40)12-17-5-6-24(22(11-17)29(30,31)32)41-21-7-9-38(2)10-8-21/h5-6,11,13-16,21H,4,7-10,12H2,1-3H3,(H2,33,34,36)(H,35,37,40)
InChIKeyGSUIGRXDVGJCHQ-UHFFFAOYSA-N
XLogP4.85
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)-3,5-difluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151869
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-methylbenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151878
1-(2-(2-morpholinopyrimidin-4-yloxy)-3-methyl-5-fluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151884
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740608
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
CID 126740618
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740626
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)-2-(4-methoxyphenyl)acetamide
CID 1635266
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
5-fluoro-N-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247229

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-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-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (CID 139436669) is N-[5-(2-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-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-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(N)nc12.
What is the InChIKey of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GSUIGRXDVGJCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-4-18-13-19(14-20-16-34-28(33)36-27(18)20)23-15-25(37-39(23)3)35-26(40)12-17-5-6-24(22(11-17)29(30,31)32)41-21-7-9-38(2)10-8-21/h5-6,11,13-16,21H,4,7-10,12H2,1-3H3,(H2,33,34,36)(H,35,37,40).
What are the key properties of N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
N-[5-(2-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 567.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139436669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).