5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H29N7O3S — CID 154062193

About 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062193) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062193
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1noc(C)c1-c1cc2ccccc2c(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)n1
• InChI: InChI=1S/C29H29N7O3S/c1-17-26(18(2)39-35-17)23-13-20-5-3-4-6-22(20)24(33-23)16-30-15-19-8-11-36(12-9-19)28-31-10-7-21(32-28)14-25-27(37)34-29(38)40-25/h3-7,10,13-14,19,30H,8-9,11-12,15-16H2,1-2H3,(H,34,37,38)
• InChIKey: WTMDQPRQGRUOOQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 126.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062193) is 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1noc(C)c1-c1cc2ccccc2c(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)n1.

What is the InChIKey of 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WTMDQPRQGRUOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-17-26(18(2)39-35-17)23-13-20-5-3-4-6-22(20)24(33-23)16-30-15-19-8-11-36(12-9-19)28-31-10-7-21(32-28)14-25-27(37)34-29(38)40-25/h3-7,10,13-14,19,30H,8-9,11-12,15-16H2,1-2H3,(H,34,37,38).

What are the key properties of 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 555.66 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[3-(3,5-dimethyl-1,2-oxazol-4-yl)isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).