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

C30H34F3N7O — CID 152855030

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-28(18)21)36-23-8-6-22(34)7-9-23)25-15-26(39-40(25)3)37-27(41)14-19-11-17(2)5-10-24(19)30(31,32)33/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyTWFKNRPKZBZPIT-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.78
Rot. Bonds7

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

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 152855030) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide
PubChem CID152855030
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-28(18)21)36-23-8-6-22(34)7-9-23)25-15-26(39-40(25)3)37-27(41)14-19-11-17(2)5-10-24(19)30(31,32)33/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyTWFKNRPKZBZPIT-UHFFFAOYSA-N
XLogP5.78
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide (CID 152855030) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C)ccc3C(F)(F)F)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-[5-methyl-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is TWFKNRPKZBZPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-28(18)21)36-23-8-6-22(34)7-9-23)25-15-26(39-40(25)3)37-27(41)14-19-11-17(2)5-10-24(19)30(31,32)33/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 565.64 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[5-methyl-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 152855030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).