6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione

C21H22ClN5O2S — CID 142402606

IUPAC6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
SMILESCCC1(CCSC)NC(=O)c2c(C)cc(Nc3ncnc4ccc(Cl)cc34)c(=O)n21
InChIInChI=1S/C21H22ClN5O2S/c1-4-21(7-8-30-3)26-19(28)17-12(2)9-16(20(29)27(17)21)25-18-14-10-13(22)5-6-15(14)23-11-24-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyPVFAUMMZNSWIFP-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.06
Rot. Bonds6

About 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione

6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione (PubChem CID 142402606) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione.

Molecular Properties

Compound Name6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
PubChem CID142402606
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
SMILESCCC1(CCSC)NC(=O)c2c(C)cc(Nc3ncnc4ccc(Cl)cc34)c(=O)n21
InChIInChI=1S/C21H22ClN5O2S/c1-4-21(7-8-30-3)26-19(28)17-12(2)9-16(20(29)27(17)21)25-18-14-10-13(22)5-6-15(14)23-11-24-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyPVFAUMMZNSWIFP-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione with MolForge

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Related Compounds

(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
CID 68767078
N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
CID 45379808
3-[2-[[6-Chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]-1,3-thiazolidine-2,4-dione
CID 45379809
N-[4-(4-chloroanilino)quinazolin-6-yl]-2-pyrrolidin-1-ylacetamide
CID 145953604
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 72544015
US11311520, Example 176
CID 135240074
US11311520, Example 113
CID 135259005
US11311520, Example 185
CID 135259151
US11311520, Example 112
CID 135259212
US11311520, Example 111
CID 135259222
US11311520, Example 114
CID 135259224
US11311520, Example 171
CID 135259266

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The IUPAC name of 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione (CID 142402606) is 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione.
What is the SMILES notation for 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The canonical SMILES for 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione is CCC1(CCSC)NC(=O)c2c(C)cc(Nc3ncnc4ccc(Cl)cc34)c(=O)n21.
What is the InChIKey of 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione?
The InChIKey is PVFAUMMZNSWIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-4-21(7-8-30-3)26-19(28)17-12(2)9-16(20(29)27(17)21)25-18-14-10-13(22)5-6-15(14)23-11-24-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione?
6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione has a molecular weight of 443.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloroquinazolin-4-yl)amino]-3-ethyl-8-methyl-3-(2-methylsulfanylethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione is sourced from PubChem (CID 142402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).