(3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one

C29H29N9O2 — CID 164561655

About (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one

(3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one (PubChem CID 164561655) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one
• PubChem CID: 164561655
• Molecular Formula: C29H29N9O2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.24
• IUPAC Name: (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC/C(=C\C(C)N(C)C)C4=O)cc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C29H29N9O2/c1-18-11-21(5-6-25(18)40-22-8-10-38-27(13-22)32-17-34-38)35-28-23-14-26(30-15-24(23)31-16-33-28)37-9-7-20(29(37)39)12-19(2)36(3)4/h5-6,8,10-17,19H,7,9H2,1-4H3,(H,31,33,35)/b20-12+
• InChIKey: KJWHGEPWOBDUIR-UDWIEESQSA-N
• XLogP: 4.53
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The IUPAC name of (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one (CID 164561655) is (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The canonical SMILES for (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one is Cc1cc(Nc2ncnc3cnc(N4CC/C(=C\C(C)N(C)C)C4=O)cc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

The InChIKey is KJWHGEPWOBDUIR-UDWIEESQSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-18-11-21(5-6-25(18)40-22-8-10-38-27(13-22)32-17-34-38)35-28-23-14-26(30-15-24(23)31-16-33-28)37-9-7-20(29(37)39)12-19(2)36(3)4/h5-6,8,10-17,19H,7,9H2,1-4H3,(H,31,33,35)/b20-12+.

What are the key properties of (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one?

(3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one has a molecular weight of 535.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[2-(dimethylamino)propylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 164561655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).