4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide

C26H34N8O3S — CID 10119600

IUPAC4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C26H34N8O3S/c1-19-15-28-20(16-27-19)17-29-26(38)34-5-3-33(4-6-34)25-21-13-23(35-2)24(14-22(21)30-18-31-25)37-12-9-32-7-10-36-11-8-32/h13-16,18H,3-12,17H2,1-2H3,(H,29,38)
InChIKeyURKTWKNEBOKMRA-UHFFFAOYSA-N
MW538.68 g/mol
LogP1.64
Rot. Bonds8

About 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide

4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide (PubChem CID 10119600) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
PubChem CID10119600
Molecular FormulaC26H34N8O3S
Molecular Weight538.68 g/mol
Exact Mass538.25
IUPAC Name4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C26H34N8O3S/c1-19-15-28-20(16-27-19)17-29-26(38)34-5-3-33(4-6-34)25-21-13-23(35-2)24(14-22(21)30-18-31-25)37-12-9-32-7-10-36-11-8-32/h13-16,18H,3-12,17H2,1-2H3,(H,29,38)
InChIKeyURKTWKNEBOKMRA-UHFFFAOYSA-N
XLogP1.64
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide 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

Tandutinib
CID 3038522
Enrupatinib
CID 134442338
1-Piperazinecarbothioamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-
CID 3061449
Src Kinase Inhibitor I
CID 1474853
1,4-Bis(4-amino-6,7-dimethoxy-2-quinazolinyl)piperazine
CID 616293
N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
PQ-10
CID 11955614
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 4913175
Anilinoquinazoline deriv. 27
CID 5329025

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide (CID 10119600) is 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCOCC1.
What is the InChIKey of 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is URKTWKNEBOKMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-19-15-28-20(16-27-19)17-29-26(38)34-5-3-33(4-6-34)25-21-13-23(35-2)24(14-22(21)30-18-31-25)37-12-9-32-7-10-36-11-8-32/h13-16,18H,3-12,17H2,1-2H3,(H,29,38).
What are the key properties of 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 538.68 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10119600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).