3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H21N5O2S — CID 38529623

IUPAC3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(N4CCCC4)nc3)ccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-24-19(27)15-6-5-14(10-16(15)23-20(24)28)18(26)22-12-13-4-7-17(21-11-13)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,26)(H,23,28)
InChIKeyWZGGWCFPCATBJQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.52
Rot. Bonds4

About 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 38529623) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID38529623
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(N4CCCC4)nc3)ccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-24-19(27)15-6-5-14(10-16(15)23-20(24)28)18(26)22-12-13-4-7-17(21-11-13)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,26)(H,23,28)
InChIKeyWZGGWCFPCATBJQ-UHFFFAOYSA-N
XLogP2.52
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide 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

3-methyl-4-oxo-N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30268622
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
4-ethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528026
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56523344
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55982254
1-methyl-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,4-dihydroquinoxaline-6-carboxamide
CID 55865350
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-bromobenzamide
CID 71842550
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 38529623) is 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)NCc3ccc(N4CCCC4)nc3)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is WZGGWCFPCATBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-24-19(27)15-6-5-14(10-16(15)23-20(24)28)18(26)22-12-13-4-7-17(21-11-13)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,26)(H,23,28).
What are the key properties of 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 38529623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).