benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate

C36H34N8O3 — CID 18354409

IUPACbenzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H34N8O3/c1-25(39-34-37-19-18-33(41-34)44-24-38-30-15-7-8-17-31(30)44)32-22-42(20-21-43(32)36(46)47-23-26-10-3-2-4-11-26)35(45)40-29-16-9-13-27-12-5-6-14-28(27)29/h2-19,24-25,32H,20-23H2,1H3,(H,40,45)(H,37,39,41)
InChIKeyGLMGQTWNDCMBGO-UHFFFAOYSA-N
MW626.72 g/mol
LogP6.32
Rot. Bonds7

About benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate

benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate (PubChem CID 18354409) has the molecular formula C36H34N8O3 and a molecular weight of 626.72 g/mol. Its IUPAC name is benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
PubChem CID18354409
Molecular FormulaC36H34N8O3
Molecular Weight626.72 g/mol
Exact Mass626.28
IUPAC Namebenzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H34N8O3/c1-25(39-34-37-19-18-33(41-34)44-24-38-30-15-7-8-17-31(30)44)32-22-42(20-21-43(32)36(46)47-23-26-10-3-2-4-11-26)35(45)40-29-16-9-13-27-12-5-6-14-28(27)29/h2-19,24-25,32H,20-23H2,1H3,(H,40,45)(H,37,39,41)
InChIKeyGLMGQTWNDCMBGO-UHFFFAOYSA-N
XLogP6.32
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate (CID 18354409) is benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is GLMGQTWNDCMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3/c1-25(39-34-37-19-18-33(41-34)44-24-38-30-15-7-8-17-31(30)44)32-22-42(20-21-43(32)36(46)47-23-26-10-3-2-4-11-26)35(45)40-29-16-9-13-27-12-5-6-14-28(27)29/h2-19,24-25,32H,20-23H2,1H3,(H,40,45)(H,37,39,41).
What are the key properties of benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?
benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 626.72 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 18354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).