6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride

C20H26Cl2FN7O — CID 139536639

IUPAC6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.Cl.Cl
InChIInChI=1S/C20H24FN7O.2ClH/c1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12;;/h4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24);2*1H
InChIKeyMNNKDERNWFSIFT-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.58
Rot. Bonds4

About 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride

6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139536639) has the molecular formula C20H26Cl2FN7O and a molecular weight of 470.38 g/mol. Its IUPAC name is 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID139536639
Molecular FormulaC20H26Cl2FN7O
Molecular Weight470.38 g/mol
Exact Mass469.16
IUPAC Name6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.Cl.Cl
InChIInChI=1S/C20H24FN7O.2ClH/c1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12;;/h4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24);2*1H
InChIKeyMNNKDERNWFSIFT-UHFFFAOYSA-N
XLogP3.58
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139536639) is 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.Cl.Cl.
What is the InChIKey of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is MNNKDERNWFSIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O.2ClH/c1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12;;/h4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24);2*1H.
What are the key properties of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride?
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 470.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139536639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).