(2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol

C43H49N7O5 — CID 158342605

About (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol

(2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol (PubChem CID 158342605) has the molecular formula C43H49N7O5 and a molecular weight of 743.91 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
• PubChem CID: 158342605
• Molecular Formula: C43H49N7O5
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.38
• IUPAC Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
• SMILES: CC[C@H]1OC(O)(c2ccc3c(N)ccnn23)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OCc2ccccc2)[C@@H]1C
• InChI: InChI=1S/C22H24N4O2.C21H25N3O3/c1-3-19-15(2)21(27-13-16-7-5-4-6-8-16)22(14-23,28-19)20-10-9-18-17(24)11-12-25-26(18)20;1-3-18-14(2)20(26-13-15-7-5-4-6-8-15)21(25,27-18)19-10-9-17-16(22)11-12-23-24(17)19/h4-12,15,19,21H,3,13,24H2,1-2H3;4-12,14,18,20,25H,3,13,22H2,1-2H3/t15-,19-,21-,22+;14-,18-,20-,21?/m11/s1
• InChIKey: GRINFXKCKGAOJG-ZEILKERNSA-N
• XLogP: 6.76
• TPSA: 167.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?

The IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol (CID 158342605) is (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol.

What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?

The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol is CC[C@H]1OC(O)(c2ccc3c(N)ccnn23)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OCc2ccccc2)[C@@H]1C.

What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?

The InChIKey is GRINFXKCKGAOJG-ZEILKERNSA-N. The full InChI is InChI=1S/C22H24N4O2.C21H25N3O3/c1-3-19-15(2)21(27-13-16-7-5-4-6-8-16)22(14-23,28-19)20-10-9-18-17(24)11-12-25-26(18)20;1-3-18-14(2)20(26-13-15-7-5-4-6-8-15)21(25,27-18)19-10-9-17-16(22)11-12-23-24(17)19/h4-12,15,19,21H,3,13,24H2,1-2H3;4-12,14,18,20,25H,3,13,22H2,1-2H3/t15-,19-,21-,22+;14-,18-,20-,21?/m11/s1.

What are the key properties of (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?

(2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol has a molecular weight of 743.91 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol is sourced from PubChem (CID 158342605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).