5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol

C22H24N6O3 — CID 167504128

About 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol

5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol (PubChem CID 167504128) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 167504128
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
• SMILES: COc1cc(-c2ccc(-c3ccc(N4CC[C@@H](NC5COC5)C4)nn3)c(O)c2)ncn1
• InChI: InChI=1S/C22H24N6O3/c1-30-22-9-19(23-13-24-22)14-2-3-17(20(29)8-14)18-4-5-21(27-26-18)28-7-6-15(10-28)25-16-11-31-12-16/h2-5,8-9,13,15-16,25,29H,6-7,10-12H2,1H3/t15-/m1/s1
• InChIKey: SBHLZOGOMRZLMJ-OAHLLOKOSA-N
• XLogP: 1.88
• TPSA: 105.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol (CID 167504128) is 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol is COc1cc(-c2ccc(-c3ccc(N4CC[C@@H](NC5COC5)C4)nn3)c(O)c2)ncn1.

What is the InChIKey of 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol?

The InChIKey is SBHLZOGOMRZLMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-30-22-9-19(23-13-24-22)14-2-3-17(20(29)8-14)18-4-5-21(27-26-18)28-7-6-15(10-28)25-16-11-31-12-16/h2-5,8-9,13,15-16,25,29H,6-7,10-12H2,1H3/t15-/m1/s1.

What are the key properties of 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol?

5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 420.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167504128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).