5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C27H35N5O3S — CID 133068755

IUPAC5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)c(=O)c2c1C
InChIInChI=1S/C27H35N5O3S/c1-18(2)14-23(33)32-12-7-11-30(13-10-28-15-21-8-5-6-9-22(21)32)24(34)16-31-17-29-26-25(27(31)35)19(3)20(4)36-26/h5-6,8-9,17-18,28H,7,10-16H2,1-4H3
InChIKeyZFYVUOXEYSSVNQ-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.48
Rot. Bonds4

About 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 133068755) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID133068755
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)c(=O)c2c1C
InChIInChI=1S/C27H35N5O3S/c1-18(2)14-23(33)32-12-7-11-30(13-10-28-15-21-8-5-6-9-22(21)32)24(34)16-31-17-29-26-25(27(31)35)19(3)20(4)36-26/h5-6,8-9,17-18,28H,7,10-16H2,1-4H3
InChIKeyZFYVUOXEYSSVNQ-UHFFFAOYSA-N
XLogP3.48
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110064507
3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068793
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939691
5,6-dimethyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8576725
5,6-dimethyl-3-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 120997100
1-[6-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one;hydrochloride
CID 171699929
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27324232
5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
CID 171687595
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
5,6-dimethyl-3-[2-oxo-2-(4-propylpiperazin-4-ium-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 4613780
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 133068755) is 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZFYVUOXEYSSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-18(2)14-23(33)32-12-7-11-30(13-10-28-15-21-8-5-6-9-22(21)32)24(34)16-31-17-29-26-25(27(31)35)19(3)20(4)36-26/h5-6,8-9,17-18,28H,7,10-16H2,1-4H3.
What are the key properties of 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 509.68 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133068755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).