2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

C18H21N7O — CID 139549307

IUPAC2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3
InChIKeyLCMKGEJNRHCSTC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.57
Rot. Bonds3

About 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 139549307) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID139549307
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3
InChIKeyLCMKGEJNRHCSTC-UHFFFAOYSA-N
XLogP1.57
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 139549307) is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is LCMKGEJNRHCSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3.
What are the key properties of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 351.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 139549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).