1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone

C26H34N6OS — CID 15985034

IUPAC1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)CSc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C26H34N6OS/c1-30(2)14-8-13-27-26-22-11-6-7-12-23(22)28-24(29-26)19-31-15-17-32(18-16-31)25(33)20-34-21-9-4-3-5-10-21/h3-7,9-12H,8,13-20H2,1-2H3,(H,27,28,29)
InChIKeyZDVFGOXHZCBDGI-UHFFFAOYSA-N
MW478.67 g/mol
LogP3.43
Rot. Bonds10

About 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 15985034) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID15985034
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)CSc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C26H34N6OS/c1-30(2)14-8-13-27-26-22-11-6-7-12-23(22)28-24(29-26)19-31-15-17-32(18-16-31)25(33)20-34-21-9-4-3-5-10-21/h3-7,9-12H,8,13-20H2,1-2H3,(H,27,28,29)
InChIKeyZDVFGOXHZCBDGI-UHFFFAOYSA-N
XLogP3.43
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
CID 2573787
N-[4-[4-[4-(cyclopentylamino)quinazolin-2-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2933833
1-(2-(Diethylamino)quinazolin-4-yl)-3-phenylurea
CID 10640536
N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine
CID 2950121
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
2-(2-Cyclopropylquinazolin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 1435085
N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
N-butyl-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 3221482
4-(4-Methylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 2520263
(4-Acetamido-phenyl)-(2-methyl-quinazolin-4-yl)-methylamine
CID 11630903

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 15985034) is 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone is CN(C)CCCNc1nc(CN2CCN(C(=O)CSc3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ZDVFGOXHZCBDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-30(2)14-8-13-27-26-22-11-6-7-12-23(22)28-24(29-26)19-31-15-17-32(18-16-31)25(33)20-34-21-9-4-3-5-10-21/h3-7,9-12H,8,13-20H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 478.67 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 15985034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).