1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one

C20H19ClN6O3S2 — CID 87893820

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)C4(Cl)Cc5cccnc5S4)CC3=O)ccc12
InChIInChI=1S/C20H19ClN6O3S2/c21-20(9-14-2-1-5-23-19(14)31-20)32(29,30)27-7-6-26(17(28)11-27)10-13-3-4-15-16(8-13)24-12-25-18(15)22/h1-5,8,12H,6-7,9-11H2,(H2,22,24,25)
InChIKeyZIXCJMNBCKXQOQ-UHFFFAOYSA-N
MW491.00 g/mol
LogP1.82
Rot. Bonds4

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one (PubChem CID 87893820) has the molecular formula C20H19ClN6O3S2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one
PubChem CID87893820
Molecular FormulaC20H19ClN6O3S2
Molecular Weight491.00 g/mol
Exact Mass490.06
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)C4(Cl)Cc5cccnc5S4)CC3=O)ccc12
InChIInChI=1S/C20H19ClN6O3S2/c21-20(9-14-2-1-5-23-19(14)31-20)32(29,30)27-7-6-26(17(28)11-27)10-13-3-4-15-16(8-13)24-12-25-18(15)22/h1-5,8,12H,6-7,9-11H2,(H2,22,24,25)
InChIKeyZIXCJMNBCKXQOQ-UHFFFAOYSA-N
XLogP1.82
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-2-one
CID 10027758
(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
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-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647119
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 142647097
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one (CID 87893820) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(S(=O)(=O)C4(Cl)Cc5cccnc5S4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one?
The InChIKey is ZIXCJMNBCKXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3S2/c21-20(9-14-2-1-5-23-19(14)31-20)32(29,30)27-7-6-26(17(28)11-27)10-13-3-4-15-16(8-13)24-12-25-18(15)22/h1-5,8,12H,6-7,9-11H2,(H2,22,24,25).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one has a molecular weight of 491.00 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(2-chloro-3H-thieno[2,3-b]pyridin-2-yl)sulfonyl]piperazin-2-one is sourced from PubChem (CID 87893820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).