1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C66H82N16O7S — CID 160829675

About 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 160829675) has the molecular formula C66H82N16O7S and a molecular weight of 1243.55 g/mol. Its IUPAC name is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
• PubChem CID: 160829675
• Molecular Formula: C66H82N16O7S
• Molecular Weight: 1243.55 g/mol
• Exact Mass: 1242.63
• IUPAC Name: 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(C)cc4)c(C)nc23)C1.CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(C)(=O)=O)c4)c(C)nc23)C1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC
• InChI: InChI=1S/C24H32N6O3.C21H25N5O3S.C21H25N5O/c1-14(2)25-24(31)27-18-9-10-29(13-18)19-11-15(3)28-30-22(16(4)26-23(19)30)17-7-8-20(32-5)21(12-17)33-6;1-13-10-19(25-9-8-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-6-5-7-18(11-16)30(4,28)29;1-13-5-7-17(8-6-13)20-15(3)22-21-19(11-14(2)24-26(20)21)25-10-9-18(12-25)23-16(4)27/h7-8,11-12,14,18H,9-10,13H2,1-6H3,(H2,25,27,31);5-7,10-11,17H,8-9,12H2,1-4H3,(H,23,27);5-8,11,18H,9-10,12H2,1-4H3,(H,23,27)/t18-;17-;18-/m111/s1
• InChIKey: SGQAVGQIFQESBR-RCFVDNOISA-N
• XLogP: 8.48
• TPSA: 252.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.55
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?

The IUPAC name of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 160829675) is 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(C)cc4)c(C)nc23)C1.CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(C)(=O)=O)c4)c(C)nc23)C1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC.

What is the InChIKey of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?

The InChIKey is SGQAVGQIFQESBR-RCFVDNOISA-N. The full InChI is InChI=1S/C24H32N6O3.C21H25N5O3S.C21H25N5O/c1-14(2)25-24(31)27-18-9-10-29(13-18)19-11-15(3)28-30-22(16(4)26-23(19)30)17-7-8-20(32-5)21(12-17)33-6;1-13-10-19(25-9-8-17(12-25)23-15(3)27)21-22-14(2)20(26(21)24-13)16-6-5-7-18(11-16)30(4,28)29;1-13-5-7-17(8-6-13)20-15(3)22-21-19(11-14(2)24-26(20)21)25-10-9-18(12-25)23-16(4)27/h7-8,11-12,14,18H,9-10,13H2,1-6H3,(H2,25,27,31);5-7,10-11,17H,8-9,12H2,1-4H3,(H,23,27);5-8,11,18H,9-10,12H2,1-4H3,(H,23,27)/t18-;17-;18-/m111/s1.

What are the key properties of 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?

1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 1243.55 g/mol, XLogP of 8.48, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea;N-[(3R)-1-[2,6-dimethyl-3-(4-methylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[2,6-dimethyl-3-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 160829675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).