2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol

C21H25N7O2 — CID 167441442

IUPAC2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCC[C@H]1CN(c2ncc(-c3ccc(-c4cc(OC)ncn4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C21H25N7O2/c1-4-15-11-28(10-13(2)25-15)21-22-9-18(26-27-21)16-6-5-14(7-19(16)29)17-8-20(30-3)24-12-23-17/h5-9,12-13,15,25,29H,4,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyPEGBQSLACWBCCF-HIFRSBDPSA-N
MW407.48 g/mol
LogP2.29
Rot. Bonds5

About 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol

2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 167441442) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID167441442
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCC[C@H]1CN(c2ncc(-c3ccc(-c4cc(OC)ncn4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C21H25N7O2/c1-4-15-11-28(10-13(2)25-15)21-22-9-18(26-27-21)16-6-5-14(7-19(16)29)17-8-20(30-3)24-12-23-17/h5-9,12-13,15,25,29H,4,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyPEGBQSLACWBCCF-HIFRSBDPSA-N
XLogP2.29
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol (CID 167441442) is 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol is CC[C@H]1CN(c2ncc(-c3ccc(-c4cc(OC)ncn4)cc3O)nn2)C[C@@H](C)N1.
What is the InChIKey of 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is PEGBQSLACWBCCF-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-4-15-11-28(10-13(2)25-15)21-22-9-18(26-27-21)16-6-5-14(7-19(16)29)17-8-20(30-3)24-12-23-17/h5-9,12-13,15,25,29H,4,10-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol?
2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 407.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,5R)-3-ethyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 167441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).