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

C28H34N8O2 — CID 129245556

IUPACtert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H34N8O2/c1-5-21-16-23(31-18-30-21)20-6-7-22-24(15-20)33-26(32-22)34-25-14-19(8-9-29-25)17-35-10-12-36(13-11-35)27(37)38-28(2,3)4/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H2,29,32,33,34)
InChIKeyFSJDWNNSVKRTRB-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.77
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245556) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245556
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Nametert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H34N8O2/c1-5-21-16-23(31-18-30-21)20-6-7-22-24(15-20)33-26(32-22)34-25-14-19(8-9-29-25)17-35-10-12-36(13-11-35)27(37)38-28(2,3)4/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H2,29,32,33,34)
InChIKeyFSJDWNNSVKRTRB-UHFFFAOYSA-N
XLogP4.77
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.77
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-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245556) is tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is FSJDWNNSVKRTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-5-21-16-23(31-18-30-21)20-6-7-22-24(15-20)33-26(32-22)34-25-14-19(8-9-29-25)17-35-10-12-36(13-11-35)27(37)38-28(2,3)4/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.77, 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-(6-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).