1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone

C21H19ClN6O — CID 163690715

IUPAC1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3cc(-c4cccc5[nH]cnc45)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClN6O/c1-13(29)27-5-7-28(8-6-27)21-16-9-17(22)15(10-19(16)24-12-26-21)14-3-2-4-18-20(14)25-11-23-18/h2-4,9-12H,5-8H2,1H3,(H,23,25)
InChIKeyJSSXWKQDJNQTTH-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.49
Rot. Bonds2

About 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone

1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 163690715) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID163690715
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncnc3cc(-c4cccc5[nH]cnc45)c(Cl)cc23)CC1
InChIInChI=1S/C21H19ClN6O/c1-13(29)27-5-7-28(8-6-27)21-16-9-17(22)15(10-19(16)24-12-26-21)14-3-2-4-18-20(14)25-11-23-18/h2-4,9-12H,5-8H2,1H3,(H,23,25)
InChIKeyJSSXWKQDJNQTTH-UHFFFAOYSA-N
XLogP3.49
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 155267470
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone
CID 176669795
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
1-[4-(7-aminoquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 65336927
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019196

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone (CID 163690715) is 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncnc3cc(-c4cccc5[nH]cnc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JSSXWKQDJNQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-13(29)27-5-7-28(8-6-27)21-16-9-17(22)15(10-19(16)24-12-26-21)14-3-2-4-18-20(14)25-11-23-18/h2-4,9-12H,5-8H2,1H3,(H,23,25).
What are the key properties of 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 406.88 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1H-benzimidazol-4-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 163690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).