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

C28H27N9O2 — CID 164562029

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

(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one (PubChem CID 164562029) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one
• PubChem CID: 164562029
• Molecular Formula: C28H27N9O2
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.23
• IUPAC Name: (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CC/C(=C\CN(C)C)C4=O)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C28H27N9O2/c1-18-14-20(4-6-23(18)39-21-10-13-37-25(15-21)30-17-32-37)33-27-26-22(29-16-31-27)5-7-24(34-26)36-12-9-19(28(36)38)8-11-35(2)3/h4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31,33)/b19-8+
• InChIKey: QMHCBDSCVXXVMS-UFWORHAWSA-N
• XLogP: 4.14
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.14
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)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one?

The IUPAC name of (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one (CID 164562029) is (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one.

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

The canonical SMILES for (3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one is Cc1cc(Nc2ncnc3ccc(N4CC/C(=C\CN(C)C)C4=O)nc23)ccc1Oc1ccn2ncnc2c1.

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

The InChIKey is QMHCBDSCVXXVMS-UFWORHAWSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-18-14-20(4-6-23(18)39-21-10-13-37-25(15-21)30-17-32-37)33-27-26-22(29-16-31-27)5-7-24(34-26)36-12-9-19(28(36)38)8-11-35(2)3/h4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31,33)/b19-8+.

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

(3E)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one has a molecular weight of 521.59 g/mol, XLogP of 4.14, 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)ethylidene]-1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 164562029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).