1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one

C22H24ClN5OS — CID 69024936

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C22H24ClN5OS/c1-22(2)21(29)27(10-11-28(22)9-3-4-16-6-8-19(23)30-16)13-15-5-7-17-18(12-15)25-14-26-20(17)24/h3-8,12,14H,9-11,13H2,1-2H3,(H2,24,25,26)/b4-3+
InChIKeyKCJJARKPCDMZEB-ONEGZZNKSA-N
MW441.99 g/mol
LogP4.06
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one (PubChem CID 69024936) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
PubChem CID69024936
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C/C=C/c1ccc(Cl)s1
InChIInChI=1S/C22H24ClN5OS/c1-22(2)21(29)27(10-11-28(22)9-3-4-16-6-8-19(23)30-16)13-15-5-7-17-18(12-15)25-14-26-20(17)24/h3-8,12,14H,9-11,13H2,1-2H3,(H2,24,25,26)/b4-3+
InChIKeyKCJJARKPCDMZEB-ONEGZZNKSA-N
XLogP4.06
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-5-butyl-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]piperazine-2,3-dione
CID 69026379
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-4a,5,6,7,8,8a-hexahydro-3H-quinoxalin-2-one
CID 67014862
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
7-[[4-[3-(5-bromothiophen-2-yl)prop-2-enyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 141012316
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
CID 54333733

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one (CID 69024936) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C/C=C/c1ccc(Cl)s1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is KCJJARKPCDMZEB-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-22(2)21(29)27(10-11-28(22)9-3-4-16-6-8-19(23)30-16)13-15-5-7-17-18(12-15)25-14-26-20(17)24/h3-8,12,14H,9-11,13H2,1-2H3,(H2,24,25,26)/b4-3+.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 441.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 69024936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).