(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one

C39H48N8O3 — CID 171095631

About (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one (PubChem CID 171095631) has the molecular formula C39H48N8O3 and a molecular weight of 676.87 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
• PubChem CID: 171095631
• Molecular Formula: C39H48N8O3
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.38
• IUPAC Name: (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
• SMILES: C#C[C@@H](C)/C=N\N1C=CC(Oc2ccc(Nc3ncnc(=C/C)/c3=C3/OCC4CN(C(=O)/C=C/CN(C)C)CCN4/C3=C\CC)cc2C)=CC1
• InChI: InChI=1S/C39H48N8O3/c1-8-12-34-38(49-26-31-25-45(21-22-47(31)34)36(48)13-11-18-44(6)7)37-33(10-3)40-27-41-39(37)43-30-14-15-35(29(5)23-30)50-32-16-19-46(20-17-32)42-24-28(4)9-2/h2,10-17,19,23-24,27-28,31H,8,18,20-22,25-26H2,1,3-7H3,(H,40,41,43)/b13-11+,33-10+,34-12-,38-37-,42-24-/t28-,31?/m1/s1
• InChIKey: QVDAHZDGSHDYIE-ZFAAKDPASA-N
• XLogP: 3.74
• TPSA: 98.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one (CID 171095631) is (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one is C#C[C@@H](C)/C=N\N1C=CC(Oc2ccc(Nc3ncnc(=C/C)/c3=C3/OCC4CN(C(=O)/C=C/CN(C)C)CCN4/C3=C\CC)cc2C)=CC1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one?

The InChIKey is QVDAHZDGSHDYIE-ZFAAKDPASA-N. The full InChI is InChI=1S/C39H48N8O3/c1-8-12-34-38(49-26-31-25-45(21-22-47(31)34)36(48)13-11-18-44(6)7)37-33(10-3)40-27-41-39(37)43-30-14-15-35(29(5)23-30)50-32-16-19-46(20-17-32)42-24-28(4)9-2/h2,10-17,19,23-24,27-28,31H,8,18,20-22,25-26H2,1,3-7H3,(H,40,41,43)/b13-11+,33-10+,34-12-,38-37-,42-24-/t28-,31?/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one has a molecular weight of 676.87 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one is sourced from PubChem (CID 171095631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).