(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane

C34H43N9O3 — CID 170967237

About (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane

(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane (PubChem CID 170967237) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane
• PubChem CID: 170967237
• Molecular Formula: C34H43N9O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane
• SMILES: CCC.COC1(c2ccn3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C(=O)/C=C/CN(C)C)CC1
• InChI: InChI=1S/C31H35N9O3.C3H8/c1-22-18-23(7-8-26(22)43-24-9-14-39-27(19-24)32-20-34-39)36-30-29-25(10-15-40(29)35-21-33-30)31(42-4)11-16-38(17-12-31)28(41)6-5-13-37(2)3;1-3-2/h5-10,14-15,18-21H,11-13,16-17H2,1-4H3,(H,33,35,36);3H2,1-2H3/b6-5+
• InChIKey: CRKVSLJIUFAFKS-IPZCTEOASA-N
• XLogP: 5.61
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane (CID 170967237) is (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane is CCC.COC1(c2ccn3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C(=O)/C=C/CN(C)C)CC1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane?

The InChIKey is CRKVSLJIUFAFKS-IPZCTEOASA-N. The full InChI is InChI=1S/C31H35N9O3.C3H8/c1-22-18-23(7-8-26(22)43-24-9-14-39-27(19-24)32-20-34-39)36-30-29-25(10-15-40(29)35-21-33-30)31(42-4)11-16-38(17-12-31)28(41)6-5-13-37(2)3;1-3-2/h5-10,14-15,18-21H,11-13,16-17H2,1-4H3,(H,33,35,36);3H2,1-2H3/b6-5+;.

What are the key properties of (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane?

(E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane has a molecular weight of 625.78 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-methoxy-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one;propane is sourced from PubChem (CID 170967237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).