2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride

C21H27Cl2FN6O — CID 139535207

About 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride

2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139535207) has the molecular formula C21H27Cl2FN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride
• PubChem CID: 139535207
• Molecular Formula: C21H27Cl2FN6O
• Molecular Weight: 469.39 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride
• SMILES: CC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4F)cc3O)cn2)C1.Cl.Cl
• InChI: InChI=1S/C21H25FN6O.2ClH/c1-21(2,3)26-14-6-7-28(12-14)19-11-23-17(10-24-19)15-5-4-13(8-18(15)29)16-9-25-27-20(16)22;;/h4-5,8-11,14,26,29H,6-7,12H2,1-3H3,(H,25,27);2*1H
• InChIKey: CDYCHOJMFZEQJQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 89.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride?

The IUPAC name of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139535207) is 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride.

What is the SMILES notation for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride?

The canonical SMILES for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride is CC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4F)cc3O)cn2)C1.Cl.Cl.

What is the InChIKey of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride?

The InChIKey is CDYCHOJMFZEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O.2ClH/c1-21(2,3)26-14-6-7-28(12-14)19-11-23-17(10-24-19)15-5-4-13(8-18(15)29)16-9-25-27-20(16)22;;/h4-5,8-11,14,26,29H,6-7,12H2,1-3H3,(H,25,27);2*1H.

What are the key properties of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride?

2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 469.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139535207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).