1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one

C22H20ClN5O — CID 54148774

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC#Cc4ccccc4Cl)CC3=O)ccc12
InChIInChI=1S/C22H20ClN5O/c23-19-6-2-1-4-17(19)5-3-9-27-10-11-28(21(29)14-27)13-16-7-8-18-20(12-16)25-15-26-22(18)24/h1-2,4,6-8,12,15H,9-11,13-14H2,(H2,24,25,26)
InChIKeyOGGIAPDLOVLXSZ-UHFFFAOYSA-N
MW405.89 g/mol
LogP2.56
Rot. Bonds3

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one (PubChem CID 54148774) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
PubChem CID54148774
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(CC#Cc4ccccc4Cl)CC3=O)ccc12
InChIInChI=1S/C22H20ClN5O/c23-19-6-2-1-4-17(19)5-3-9-27-10-11-28(21(29)14-27)13-16-7-8-18-20(12-16)25-15-26-22(18)24/h1-2,4,6-8,12,15H,9-11,13-14H2,(H2,24,25,26)
InChIKeyOGGIAPDLOVLXSZ-UHFFFAOYSA-N
XLogP2.56
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 174415094
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198
4-[(3-acetyl-5-chloro-1H-indol-2-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 67014204
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 142647097
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-2-one
CID 10027758

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one (CID 54148774) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(CC#Cc4ccccc4Cl)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one?
The InChIKey is OGGIAPDLOVLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-19-6-2-1-4-17(19)5-3-9-27-10-11-28(21(29)14-27)13-16-7-8-18-20(12-16)25-15-26-22(18)24/h1-2,4,6-8,12,15H,9-11,13-14H2,(H2,24,25,26).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one has a molecular weight of 405.89 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one is sourced from PubChem (CID 54148774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).