5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

C20H24N6O2S — CID 86905077

IUPAC5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3CCCN(c4cccnn4)CC3)c(=O)c2c1C
InChIInChI=1S/C20H24N6O2S/c1-14-15(2)29-19-18(14)20(28)26(13-21-19)10-6-17(27)25-9-4-8-24(11-12-25)16-5-3-7-22-23-16/h3,5,7,13H,4,6,8-12H2,1-2H3
InChIKeyWUFAQVFJGBIZQF-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.99
Rot. Bonds4

About 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 86905077) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID86905077
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3CCCN(c4cccnn4)CC3)c(=O)c2c1C
InChIInChI=1S/C20H24N6O2S/c1-14-15(2)29-19-18(14)20(28)26(13-21-19)10-6-17(27)25-9-4-8-24(11-12-25)16-5-3-7-22-23-16/h3,5,7,13H,4,6,8-12H2,1-2H3
InChIKeyWUFAQVFJGBIZQF-UHFFFAOYSA-N
XLogP1.99
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 30796890
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55451054
3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 56778438
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 43042644
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one (CID 86905077) is 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCC(=O)N3CCCN(c4cccnn4)CC3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WUFAQVFJGBIZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-15(2)29-19-18(14)20(28)26(13-21-19)10-6-17(27)25-9-4-8-24(11-12-25)16-5-3-7-22-23-16/h3,5,7,13H,4,6,8-12H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 412.52 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).