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

C27H30FN7O2 — CID 129245491

IUPACtert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(F)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)35-12-10-34(11-13-35)17-18-6-8-30-24(14-18)33-25-31-21-5-4-19(15-22(21)32-25)20-7-9-29-23(28)16-20/h4-9,14-16H,10-13,17H2,1-3H3,(H2,30,31,32,33)
InChIKeyYHZYBNARUQGGJJ-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.96
Rot. Bonds5

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

tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245491) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245491
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Nametert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(F)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)35-12-10-34(11-13-35)17-18-6-8-30-24(14-18)33-25-31-21-5-4-19(15-22(21)32-25)20-7-9-29-23(28)16-20/h4-9,14-16H,10-13,17H2,1-3H3,(H2,30,31,32,33)
InChIKeyYHZYBNARUQGGJJ-UHFFFAOYSA-N
XLogP4.96
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245491) is tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(F)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is YHZYBNARUQGGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)35-12-10-34(11-13-35)17-18-6-8-30-24(14-18)33-25-31-21-5-4-19(15-22(21)32-25)20-7-9-29-23(28)16-20/h4-9,14-16H,10-13,17H2,1-3H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(2-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).