(3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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

C29H29N9O2 — CID 164561833

About (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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 164561833) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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: 164561833
• Molecular Formula: C29H29N9O2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.24
• IUPAC Name: (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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(N4C[C@H](C)/C(=C\CN(C)C)C4=O)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C29H29N9O2/c1-18-13-20(5-7-24(18)40-21-9-12-38-26(14-21)31-17-33-38)34-28-27-23(30-16-32-28)6-8-25(35-27)37-15-19(2)22(29(37)39)10-11-36(3)4/h5-10,12-14,16-17,19H,11,15H2,1-4H3,(H,30,32,34)/b22-10+/t19-/m0/s1
• InChIKey: RDXYKCHOORBVLY-IBUCALKDSA-N
• XLogP: 4.38
• 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	4.38
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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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 164561833) is (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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(N4C[C@H](C)/C(=C\CN(C)C)C4=O)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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 RDXYKCHOORBVLY-IBUCALKDSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-18-13-20(5-7-24(18)40-21-9-12-38-26(14-21)31-17-33-38)34-28-27-23(30-16-32-28)6-8-25(35-27)37-15-19(2)22(29(37)39)10-11-36(3)4/h5-10,12-14,16-17,19H,11,15H2,1-4H3,(H,30,32,34)/b22-10+/t19-/m0/s1.

What are the key properties of (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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 535.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4R)-3-[2-(dimethylamino)ethylidene]-4-methyl-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 164561833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).