2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C21H25N7O — CID 156887353

IUPAC2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C2CCC2)N1
InChIInChI=1S/C21H25N7O/c1-13-11-28(12-19(25-13)14-3-2-4-14)21-22-10-18(26-27-21)17-6-5-15(7-20(17)29)16-8-23-24-9-16/h5-10,13-14,19,25,29H,2-4,11-12H2,1H3,(H,23,24)/t13-,19?/m1/s1
InChIKeySHKCGHUZIAOGCB-BSOCMFCZSA-N
MW391.48 g/mol
LogP2.60
Rot. Bonds4

About 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156887353) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156887353
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C2CCC2)N1
InChIInChI=1S/C21H25N7O/c1-13-11-28(12-19(25-13)14-3-2-4-14)21-22-10-18(26-27-21)17-6-5-15(7-20(17)29)16-8-23-24-9-16/h5-10,13-14,19,25,29H,2-4,11-12H2,1H3,(H,23,24)/t13-,19?/m1/s1
InChIKeySHKCGHUZIAOGCB-BSOCMFCZSA-N
XLogP2.60
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 156887353) is 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is C[C@@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C2CCC2)N1.
What is the InChIKey of 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is SHKCGHUZIAOGCB-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H25N7O/c1-13-11-28(12-19(25-13)14-3-2-4-14)21-22-10-18(26-27-21)17-6-5-15(7-20(17)29)16-8-23-24-9-16/h5-10,13-14,19,25,29H,2-4,11-12H2,1H3,(H,23,24)/t13-,19?/m1/s1.
What are the key properties of 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 391.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).