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

C29H32F3N7O — CID 137352424

IUPAC2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(CC(=O)Nc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H32F3N7O/c1-3-17-11-18(12-19-16-34-28(37-27(17)19)36-22-9-7-21(33)8-10-22)25-14-24(38-39(25)2)15-26(40)35-23-6-4-5-20(13-23)29(30,31)32/h4-6,11-14,16,21-22H,3,7-10,15,33H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyMSJPTBKNODEPSP-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.47
Rot. Bonds7

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

2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352424) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID137352424
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(CC(=O)Nc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H32F3N7O/c1-3-17-11-18(12-19-16-34-28(37-27(17)19)36-22-9-7-21(33)8-10-22)25-14-24(38-39(25)2)15-26(40)35-23-6-4-5-20(13-23)29(30,31)32/h4-6,11-14,16,21-22H,3,7-10,15,33H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyMSJPTBKNODEPSP-UHFFFAOYSA-N
XLogP5.47
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 137352424) is 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(CC(=O)Nc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MSJPTBKNODEPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-3-17-11-18(12-19-16-34-28(37-27(17)19)36-22-9-7-21(33)8-10-22)25-14-24(38-39(25)2)15-26(40)35-23-6-4-5-20(13-23)29(30,31)32/h4-6,11-14,16,21-22H,3,7-10,15,33H2,1-2H3,(H,35,40)(H,34,36,37).
What are the key properties of 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 551.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).