1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone

C28H30N10O — CID 135930377

IUPAC1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone
SMILES[H]/N=c1\ncn(Cc2cn([C@H](c3ccccc3)[C@H](c3ccccc3)N3CCN(C(C)=O)CC3)nn2)c2nc[nH]c12
InChIInChI=1S/C28H30N10O/c1-20(39)35-12-14-36(15-13-35)25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)38-17-23(33-34-38)16-37-19-32-27(29)24-28(37)31-18-30-24/h2-11,17-19,25-26,29H,12-16H2,1H3,(H,30,31)/b29-27-/t25-,26+/m0/s1
InChIKeyBHMUGTHLVBHOLA-GBNJPIJXSA-N
MW522.62 g/mol
LogP2.37
Rot. Bonds7

About 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone

1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone (PubChem CID 135930377) has the molecular formula C28H30N10O and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone
PubChem CID135930377
Molecular FormulaC28H30N10O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone
SMILES[H]/N=c1\ncn(Cc2cn([C@H](c3ccccc3)[C@H](c3ccccc3)N3CCN(C(C)=O)CC3)nn2)c2nc[nH]c12
InChIInChI=1S/C28H30N10O/c1-20(39)35-12-14-36(15-13-35)25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)38-17-23(33-34-38)16-37-19-32-27(29)24-28(37)31-18-30-24/h2-11,17-19,25-26,29H,12-16H2,1H3,(H,30,31)/b29-27-/t25-,26+/m0/s1
InChIKeyBHMUGTHLVBHOLA-GBNJPIJXSA-N
XLogP2.37
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone (CID 135930377) is 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone is [H]/N=c1\ncn(Cc2cn([C@H](c3ccccc3)[C@H](c3ccccc3)N3CCN(C(C)=O)CC3)nn2)c2nc[nH]c12.
What is the InChIKey of 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone?
The InChIKey is BHMUGTHLVBHOLA-GBNJPIJXSA-N. The full InChI is InChI=1S/C28H30N10O/c1-20(39)35-12-14-36(15-13-35)25(21-8-4-2-5-9-21)26(22-10-6-3-7-11-22)38-17-23(33-34-38)16-37-19-32-27(29)24-28(37)31-18-30-24/h2-11,17-19,25-26,29H,12-16H2,1H3,(H,30,31)/b29-27-/t25-,26+/m0/s1.
What are the key properties of 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone?
1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone has a molecular weight of 522.62 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2R)-2-[4-[(6-imino-7H-purin-3-yl)methyl]triazol-1-yl]-1,2-diphenylethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135930377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).