3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H16N6O2S — CID 171902610

IUPAC3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc2ncnn2cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16N6O2S/c1-12-6-19-24-11-25-27(19)10-15(12)18-7-16-20(31-18)21(29)28(22(30)26-16)17-9-23-8-13-4-2-3-5-14(13)17/h2-11,16,20H,1H3,(H,26,30)
InChIKeySTHKRUDLIIWRHQ-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.17
Rot. Bonds2

About 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902610) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902610
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc2ncnn2cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16N6O2S/c1-12-6-19-24-11-25-27(19)10-15(12)18-7-16-20(31-18)21(29)28(22(30)26-16)17-9-23-8-13-4-2-3-5-14(13)17/h2-11,16,20H,1H3,(H,26,30)
InChIKeySTHKRUDLIIWRHQ-UHFFFAOYSA-N
XLogP3.17
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3-(methylthio)propyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538945
1-(7-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 71526354
(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
CID 172055181
US20240043427, Example 133
CID 171368387
US20240043427, Example 138
CID 171368392
US20240116946, Example 337
CID 171902925
2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 4094400
2-(2-Methylphenyl)-1-[4-({[1,2,4]triazolo[1,5-A]pyridin-8-YL}amino)piperidin-1-YL]ethan-1-one
CID 53190817
N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]ethyl}-1-[1,2,4]triazolo[4,3-a]pyridin-3-yl-4-piperidinecarboxamide
CID 53203070
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-methylsulfanylpropanamide
CID 59759517
1-[4-[[7-Amino-6-ethenyl-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]propan-1-one
CID 70218365
4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285782

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902610) is 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc2ncnn2cc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is STHKRUDLIIWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c1-12-6-19-24-11-25-27(19)10-15(12)18-7-16-20(31-18)21(29)28(22(30)26-16)17-9-23-8-13-4-2-3-5-14(13)17/h2-11,16,20H,1H3,(H,26,30).
What are the key properties of 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 428.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-6-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).