2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol

C21H27N7O — CID 138381465

IUPAC2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol
SMILESNc1ncc(CN2CCCC(c3nc(-c4ccccc4)nn3CCO)CC2)cn1
InChIInChI=1S/C21H27N7O/c22-21-23-13-16(14-24-21)15-27-9-4-7-18(8-10-27)20-25-19(26-28(20)11-12-29)17-5-2-1-3-6-17/h1-3,5-6,13-14,18,29H,4,7-12,15H2,(H2,22,23,24)
InChIKeyUVMAEVOAPHQDSP-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.08
Rot. Bonds6

About 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol

2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol (PubChem CID 138381465) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol
PubChem CID138381465
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol
SMILESNc1ncc(CN2CCCC(c3nc(-c4ccccc4)nn3CCO)CC2)cn1
InChIInChI=1S/C21H27N7O/c22-21-23-13-16(14-24-21)15-27-9-4-7-18(8-10-27)20-25-19(26-28(20)11-12-29)17-5-2-1-3-6-17/h1-3,5-6,13-14,18,29H,4,7-12,15H2,(H2,22,23,24)
InChIKeyUVMAEVOAPHQDSP-UHFFFAOYSA-N
XLogP2.08
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol (CID 138381465) is 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol is Nc1ncc(CN2CCCC(c3nc(-c4ccccc4)nn3CCO)CC2)cn1.
What is the InChIKey of 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol?
The InChIKey is UVMAEVOAPHQDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c22-21-23-13-16(14-24-21)15-27-9-4-7-18(8-10-27)20-25-19(26-28(20)11-12-29)17-5-2-1-3-6-17/h1-3,5-6,13-14,18,29H,4,7-12,15H2,(H2,22,23,24).
What are the key properties of 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol?
2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol has a molecular weight of 393.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 138381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).