3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one

C24H23ClN8O2 — CID 169253627

IUPAC3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one
SMILESCC(=O)c1ncn2c3c(C(C)Nc4ccc(Cl)nc4-c4ncn(C)n4)cc(C)cc3c(=O)n(C)c12
InChIInChI=1S/C24H23ClN8O2/c1-12-8-15(13(2)28-17-6-7-18(25)29-20(17)22-27-10-31(4)30-22)21-16(9-12)24(35)32(5)23-19(14(3)34)26-11-33(21)23/h6-11,13,28H,1-5H3
InChIKeyHBMJBMCIBISQMF-UHFFFAOYSA-N
MW490.96 g/mol
LogP3.71
Rot. Bonds5

About 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one

3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one (PubChem CID 169253627) has the molecular formula C24H23ClN8O2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one
PubChem CID169253627
Molecular FormulaC24H23ClN8O2
Molecular Weight490.96 g/mol
Exact Mass490.16
IUPAC Name3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one
SMILESCC(=O)c1ncn2c3c(C(C)Nc4ccc(Cl)nc4-c4ncn(C)n4)cc(C)cc3c(=O)n(C)c12
InChIInChI=1S/C24H23ClN8O2/c1-12-8-15(13(2)28-17-6-7-18(25)29-20(17)22-27-10-31(4)30-22)21-16(9-12)24(35)32(5)23-19(14(3)34)26-11-33(21)23/h6-11,13,28H,1-5H3
InChIKeyHBMJBMCIBISQMF-UHFFFAOYSA-N
XLogP3.71
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-[1-(2-carbamoyl-4-chloroanilino)ethyl]-N,N,4,7-tetramethyl-5-oxoimidazo[1,5-a]quinazoline-3-carboxamide
CID 176989793
9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one
CID 169253992
2-[3-[9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]azetidin-1-yl]acetonitrile
CID 169253916
9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylazetidin-3-yl)pyrazolo[3,4-c]isoquinolin-5-one
CID 169253921
9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4-ethyl-7-methyl-2-(1-methylpiperidin-4-yl)pyrazolo[3,4-c]isoquinolin-5-one
CID 169253584
N'-[amino(methyl)amino]-6-chloro-3-[1-[3-[1-(2-hydroxyacetyl)piperidin-4-yl]-4,7-dimethyl-5-oxoimidazo[1,5-a]quinazolin-9-yl]ethylamino]pyridine-2-carboximidamide
CID 176989817
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253716
9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one
CID 175953385
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 169154789

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one?
The IUPAC name of 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one (CID 169253627) is 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one?
The canonical SMILES for 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one is CC(=O)c1ncn2c3c(C(C)Nc4ccc(Cl)nc4-c4ncn(C)n4)cc(C)cc3c(=O)n(C)c12.
What is the InChIKey of 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one?
The InChIKey is HBMJBMCIBISQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O2/c1-12-8-15(13(2)28-17-6-7-18(25)29-20(17)22-27-10-31(4)30-22)21-16(9-12)24(35)32(5)23-19(14(3)34)26-11-33(21)23/h6-11,13,28H,1-5H3.
What are the key properties of 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one?
3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one has a molecular weight of 490.96 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylimidazo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 169253627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).