tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C28H33N7O3 — CID 129245637

IUPACtert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H33N7O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-26-31-22-6-5-20(16-23(22)32-26)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyUDJMJMBTUAQGKI-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245637) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245637
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Nametert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H33N7O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-26-31-22-6-5-20(16-23(22)32-26)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyUDJMJMBTUAQGKI-UHFFFAOYSA-N
XLogP4.82
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245637) is tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is COc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccn3)[nH]c2c1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UDJMJMBTUAQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)18-19-7-10-30-25(15-19)33-26-31-22-6-5-20(16-23(22)32-26)21-8-9-29-17-24(21)37-4/h5-10,15-17H,11-14,18H2,1-4H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).