5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

About 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72977325) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name	5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID	72977325
Molecular Formula	C30H32N6O5S
Molecular Weight	588.69 g/mol
Exact Mass	588.22
IUPAC Name	5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILES	CCCc1nn(C)c2c(=O)n(CCNc3ccc(C(C)=C4SC(=O)NC4=O)cc3)c(-c3ccc(OC)c(OC)c3)nc12
InChI	InChI=1S/C30H32N6O5S/c1-6-7-21-24-25(35(3)34-21)29(38)36(27(32-24)19-10-13-22(40-4)23(16-19)41-5)15-14-31-20-11-8-18(9-12-20)17(2)26-28(37)33-30(39)42-26/h8-13,16,31H,6-7,14-15H2,1-5H3,(H,33,37,39)
InChIKey	ONEPSHCVOFJCRV-UHFFFAOYSA-N
XLogP	4.59
TPSA	129.37 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 72977325) is 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is CCCc1nn(C)c2c(=O)n(CCNc3ccc(C(C)=C4SC(=O)NC4=O)cc3)c(-c3ccc(OC)c(OC)c3)nc12.

What is the InChIKey of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ONEPSHCVOFJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-6-7-21-24-25(35(3)34-21)29(38)36(27(32-24)19-10-13-22(40-4)23(16-19)41-5)15-14-31-20-11-8-18(9-12-20)17(2)26-28(37)33-30(39)42-26/h8-13,16,31H,6-7,14-15H2,1-5H3,(H,33,37,39).

What are the key properties of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 588.69 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72977325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).