1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane

C29H36ClFN4O — CID 142811073

IUPAC1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane
SMILESCC.Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C27H30ClFN4O.C2H6/c1-17-12-25-22(27(31-16-30-25)32-20-7-10-24(29)23(28)15-20)14-19(17)13-18-5-8-21(9-6-18)33-11-3-2-4-26(33)34;1-2/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32);1-2H3
InChIKeyUSEFQWJOKPSNLU-UHFFFAOYSA-N
MW511.09 g/mol
LogP7.61
Rot. Bonds5

About 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane

1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane (PubChem CID 142811073) has the molecular formula C29H36ClFN4O and a molecular weight of 511.09 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane.

Molecular Properties

Compound Name1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane
PubChem CID142811073
Molecular FormulaC29H36ClFN4O
Molecular Weight511.09 g/mol
Exact Mass510.26
IUPAC Name1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane
SMILESCC.Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C27H30ClFN4O.C2H6/c1-17-12-25-22(27(31-16-30-25)32-20-7-10-24(29)23(28)15-20)14-19(17)13-18-5-8-21(9-6-18)33-11-3-2-4-26(33)34;1-2/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32);1-2H3
InChIKeyUSEFQWJOKPSNLU-UHFFFAOYSA-N
XLogP7.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane with MolForge

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Related Compounds

AV-412 free base
CID 9806229
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]acetamide
CID 127048978
6-chloro-N-[4-[[[5-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 44818495
1-(2-chloro-4-fluorobenzyl)-N-[4-({[2-(dimethylamino)-7-methylquinazolin-4-yl]amino}methyl)phenyl]piperidine-4-carboxamide
CID 45487420
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45487456
N-[4-({[2-(dimethylamino)-7-methylquinazolin-4-yl]amino}methyl)phenyl]-1-(3-fluorobenzyl)piperidine-4-carboxamide
CID 45487468
1-[(4-chlorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 45487483
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45487528
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431
N-[4-[(3-chloro-4-fluorophenyl)amino]-6-quinazolinyl]-4-(dibutylamino)-2-butynamide
CID 11518637
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide
CID 11532242

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane?
The IUPAC name of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane (CID 142811073) is 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane.
What is the SMILES notation for 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane?
The canonical SMILES for 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane is CC.Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC1CCC(N2CCCCC2=O)CC1.
What is the InChIKey of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane?
The InChIKey is USEFQWJOKPSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O.C2H6/c1-17-12-25-22(27(31-16-30-25)32-20-7-10-24(29)23(28)15-20)14-19(17)13-18-5-8-21(9-6-18)33-11-3-2-4-26(33)34;1-2/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32);1-2H3.
What are the key properties of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane?
1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane has a molecular weight of 511.09 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one;ethane is sourced from PubChem (CID 142811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).