3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C21H19N5O2S — CID 166195619

IUPAC3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4Cc5cn[nH]c5C4)c(=O)c23)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-2-4-14(5-3-13)16-11-29-20-19(16)21(28)25(12-22-20)7-6-18(27)26-9-15-8-23-24-17(15)10-26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,23,24)
InChIKeyANCHOIHEXMXLLE-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.09
Rot. Bonds4

About 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 166195619) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID166195619
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4Cc5cn[nH]c5C4)c(=O)c23)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-2-4-14(5-3-13)16-11-29-20-19(16)21(28)25(12-22-20)7-6-18(27)26-9-15-8-23-24-17(15)10-26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,23,24)
InChIKeyANCHOIHEXMXLLE-UHFFFAOYSA-N
XLogP3.09
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 134016515
3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 46522984
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 27007635
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
5-(4-methylphenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 25398524
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
CID 27555421
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 42925892
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 166195619) is 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CCC(=O)N4Cc5cn[nH]c5C4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ANCHOIHEXMXLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-2-4-14(5-3-13)16-11-29-20-19(16)21(28)25(12-22-20)7-6-18(27)26-9-15-8-23-24-17(15)10-26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,23,24).
What are the key properties of 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 405.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166195619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).