[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C27H24ClFN4O — CID 15987624

IUPAC[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C27H24ClFN4O/c1-18-6-9-20(16-25(18)28)31-26-23-5-3-2-4-22(23)24(17-30-26)27(34)33-14-12-32(13-15-33)21-10-7-19(29)8-11-21/h2-11,16-17H,12-15H2,1H3,(H,30,31)
InChIKeyWIHDPILLMGDBCF-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.04
Rot. Bonds4

About [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 15987624) has the molecular formula C27H24ClFN4O and a molecular weight of 474.97 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID15987624
Molecular FormulaC27H24ClFN4O
Molecular Weight474.97 g/mol
Exact Mass474.16
IUPAC Name[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C27H24ClFN4O/c1-18-6-9-20(16-25(18)28)31-26-23-5-3-2-4-22(23)24(17-30-26)27(34)33-14-12-32(13-15-33)21-10-7-19(29)8-11-21/h2-11,16-17H,12-15H2,1H3,(H,30,31)
InChIKeyWIHDPILLMGDBCF-UHFFFAOYSA-N
XLogP6.04
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
5-Chloro-2-ethyl-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470739
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
13-[2-(3-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470757
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
N-{2-[(3-Chlorophenyl)amino]-4-methylquinolin-6-YL}pyridine-3-carboxamide
CID 16021397
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide
CID 42628077
N-(2-fluorophenyl)-1-(piperidin-1-yl)isoquinoline-4-carboxamide
CID 16031303
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 15987624) is [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is Cc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is WIHDPILLMGDBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O/c1-18-6-9-20(16-25(18)28)31-26-23-5-3-2-4-22(23)24(17-30-26)27(34)33-14-12-32(13-15-33)21-10-7-19(29)8-11-21/h2-11,16-17H,12-15H2,1H3,(H,30,31).
What are the key properties of [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 474.97 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15987624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).