2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C20H27Cl2N7O — CID 139536652

IUPAC2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-20(2,3)24-15-6-7-27(12-15)18-11-21-19(26-25-18)16-5-4-13(8-17(16)28)14-9-22-23-10-14;;/h4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);2*1H
InChIKeyNHRQQMQIMOZVHV-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.44
Rot. Bonds4

About 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139536652) has the molecular formula C20H27Cl2N7O and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID139536652
Molecular FormulaC20H27Cl2N7O
Molecular Weight452.39 g/mol
Exact Mass451.17
IUPAC Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-20(2,3)24-15-6-7-27(12-15)18-11-21-19(26-25-18)16-5-4-13(8-17(16)28)14-9-22-23-10-14;;/h4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);2*1H
InChIKeyNHRQQMQIMOZVHV-UHFFFAOYSA-N
XLogP3.44
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139536652) is 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is CC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl.
What is the InChIKey of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is NHRQQMQIMOZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.2ClH/c1-20(2,3)24-15-6-7-27(12-15)18-11-21-19(26-25-18)16-5-4-13(8-17(16)28)14-9-22-23-10-14;;/h4-5,8-11,15,24,28H,6-7,12H2,1-3H3,(H,22,23);2*1H.
What are the key properties of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).