5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

C35H45N7O2 — CID 171620240

About 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 171620240) has the molecular formula C35H45N7O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 171620240
• Molecular Formula: C35H45N7O2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.36
• IUPAC Name: 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
• SMILES: CCCC=C(Nc1cc(C(=O)NCCN2CCOC(C)C2)cnc1C)c1cnn2cc(-c3cccnc3)cc2c1C(C)CC
• InChI: InChI=1S/C35H45N7O2/c1-6-8-11-31(30-21-39-42-23-29(27-10-9-12-36-19-27)18-33(42)34(30)24(3)7-2)40-32-17-28(20-38-26(32)5)35(43)37-13-14-41-15-16-44-25(4)22-41/h9-12,17-21,23-25,40H,6-8,13-16,22H2,1-5H3,(H,37,43)
• InChIKey: VVIKKLWKVUJHSZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (CID 171620240) is 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is CCCC=C(Nc1cc(C(=O)NCCN2CCOC(C)C2)cnc1C)c1cnn2cc(-c3cccnc3)cc2c1C(C)CC.

What is the InChIKey of 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?

The InChIKey is VVIKKLWKVUJHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O2/c1-6-8-11-31(30-21-39-42-23-29(27-10-9-12-36-19-27)18-33(42)34(30)24(3)7-2)40-32-17-28(20-38-26(32)5)35(43)37-13-14-41-15-16-44-25(4)22-41/h9-12,17-21,23-25,40H,6-8,13-16,22H2,1-5H3,(H,37,43).

What are the key properties of 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?

5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 595.79 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-butan-2-yl-6-pyridin-3-ylpyrrolo[1,2-b]pyridazin-3-yl)pent-1-enylamino]-6-methyl-N-[2-(2-methylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 171620240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).