tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C28H32FN7O2 — CID 129245361

IUPACtert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C28H32FN7O2/c1-18-13-21(22(29)16-31-18)20-5-6-23-24(15-20)33-26(32-23)34-25-14-19(7-8-30-25)17-35-9-11-36(12-10-35)27(37)38-28(2,3)4/h5-8,13-16H,9-12,17H2,1-4H3,(H2,30,32,33,34)
InChIKeyISUGVHWIKJNOPQ-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245361) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245361
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Nametert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C28H32FN7O2/c1-18-13-21(22(29)16-31-18)20-5-6-23-24(15-20)33-26(32-23)34-25-14-19(7-8-30-25)17-35-9-11-36(12-10-35)27(37)38-28(2,3)4/h5-8,13-16H,9-12,17H2,1-4H3,(H2,30,32,33,34)
InChIKeyISUGVHWIKJNOPQ-UHFFFAOYSA-N
XLogP5.26
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245361) is tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c(F)cn1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is ISUGVHWIKJNOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-18-13-21(22(29)16-31-18)20-5-6-23-24(15-20)33-26(32-23)34-25-14-19(7-8-30-25)17-35-9-11-36(12-10-35)27(37)38-28(2,3)4/h5-8,13-16H,9-12,17H2,1-4H3,(H2,30,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.26, 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-(5-fluoro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).