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

C27H30ClFN4O — CID 142811074

IUPAC1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one
SMILESCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C27H30ClFN4O/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/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32)
InChIKeyIUGLGXMRESYAGT-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.59
Rot. Bonds5

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

1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one (PubChem CID 142811074) has the molecular formula C27H30ClFN4O and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one
PubChem CID142811074
Molecular FormulaC27H30ClFN4O
Molecular Weight481.02 g/mol
Exact Mass480.21
IUPAC Name1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one
SMILESCc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC1CCC(N2CCCCC2=O)CC1
InChIInChI=1S/C27H30ClFN4O/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/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32)
InChIKeyIUGLGXMRESYAGT-UHFFFAOYSA-N
XLogP6.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.59
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 with MolForge

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Related Compounds

AV-412 free base
CID 9806229
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
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
9-(6-aminopyridin-3-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351033
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431

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?
The IUPAC name of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one (CID 142811074) is 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one?
The canonical SMILES for 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one is 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?
The InChIKey is IUGLGXMRESYAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O/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/h7,10,12,14-16,18,21H,2-6,8-9,11,13H2,1H3,(H,30,31,32).
What are the key properties of 1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one?
1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methylquinazolin-6-yl]methyl]cyclohexyl]piperidin-2-one has a molecular weight of 481.02 g/mol, XLogP of 6.59, 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 is sourced from PubChem (CID 142811074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).