2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

C₂₄H₂₇N₅O₂ — CID 167503507

About 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (PubChem CID 167503507) has the molecular formula C₂₄H₂₇N₅O₂ and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
• PubChem CID: 167503507
• Molecular Formula: C₂₄H₂₇N₅O₂
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cncc(-c2ccc(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)c(O)c2)c1
• InChI: InChI=1S/C24H27N5O2/c1-31-20-11-17(13-25-14-20)16-5-6-21(23(30)12-16)22-7-8-24(28-27-22)29-10-9-19(15-29)26-18-3-2-4-18/h5-8,11-14,18-19,26,30H,2-4,9-10,15H2,1H3/t19-/m0/s1
• InChIKey: RHTZYUHFCAQDJH-IBGZPJMESA-N
• XLogP: 3.64
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (CID 167503507) is 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is COc1cncc(-c2ccc(-c3ccc(N4CC[C@H](NC5CCC5)C4)nn3)c(O)c2)c1.

What is the InChIKey of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

The InChIKey is RHTZYUHFCAQDJH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O2/c1-31-20-11-17(13-25-14-20)16-5-6-21(23(30)12-16)22-7-8-24(28-27-22)29-10-9-19(15-29)26-18-3-2-4-18/h5-8,11-14,18-19,26,30H,2-4,9-10,15H2,1H3/t19-/m0/s1.

What are the key properties of 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?

2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol has a molecular weight of 417.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167503507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167503507 — identifiers, structure, computed properties (public domain)

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