2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

C23H28N6O2 — CID 167503531

About 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 167503531) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
• PubChem CID: 167503531
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
• SMILES: COc1cc(-c2ccc(-c3ccc(N4CC[C@H](NC(C)(C)C)C4)nn3)c(O)c2)ncn1
• InChI: InChI=1S/C23H28N6O2/c1-23(2,3)26-16-9-10-29(13-16)21-8-7-18(27-28-21)17-6-5-15(11-20(17)30)19-12-22(31-4)25-14-24-19/h5-8,11-12,14,16,26,30H,9-10,13H2,1-4H3/t16-/m0/s1
• InChIKey: TVZCTMJPNZYILI-INIZCTEOSA-N
• XLogP: 3.28
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?

The IUPAC name of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol (CID 167503531) is 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

What is the SMILES notation for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?

The canonical SMILES for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2ccc(-c3ccc(N4CC[C@H](NC(C)(C)C)C4)nn3)c(O)c2)ncn1.

What is the InChIKey of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?

The InChIKey is TVZCTMJPNZYILI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)26-16-9-10-29(13-16)21-8-7-18(27-28-21)17-6-5-15(11-20(17)30)19-12-22(31-4)25-14-24-19/h5-8,11-12,14,16,26,30H,9-10,13H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol?

2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 420.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 167503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).