5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one

C23H28N6O2 — CID 167504145

About 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one

5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one (PubChem CID 167504145) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
• PubChem CID: 167504145
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
• SMILES: Cn1ncc(-c2ccc(-c3ccc(N4CC[C@@H](NC(C)(C)C)C4)nn3)c(O)c2)cc1=O
• InChI: InChI=1S/C23H28N6O2/c1-23(2,3)25-17-9-10-29(14-17)21-8-7-19(26-27-21)18-6-5-15(11-20(18)30)16-12-22(31)28(4)24-13-16/h5-8,11-13,17,25,30H,9-10,14H2,1-4H3/t17-/m1/s1
• InChIKey: ABNZRTLMRZHBFS-QGZVFWFLSA-N
• XLogP: 2.58
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one?

The IUPAC name of 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one (CID 167504145) is 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one.

What is the SMILES notation for 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one?

The canonical SMILES for 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one is Cn1ncc(-c2ccc(-c3ccc(N4CC[C@@H](NC(C)(C)C)C4)nn3)c(O)c2)cc1=O.

What is the InChIKey of 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one?

The InChIKey is ABNZRTLMRZHBFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)25-17-9-10-29(14-17)21-8-7-19(26-27-21)18-6-5-15(11-20(18)30)16-12-22(31)28(4)24-13-16/h5-8,11-13,17,25,30H,9-10,14H2,1-4H3/t17-/m1/s1.

What are the key properties of 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one?

5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one has a molecular weight of 420.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 167504145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).