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

C29H36N8O3 — CID 129245516

IUPACtert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCCOc1nccc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C29H36N8O3/c1-6-39-27-31-12-10-22(34-27)21-7-8-23-24(17-21)33-26(32-23)35-25-18-20(9-11-30-25)19(2)36-13-15-37(16-14-36)28(38)40-29(3,4)5/h7-12,17-19H,6,13-16H2,1-5H3,(H2,30,32,33,35)
InChIKeyJTDJNOKOXBRIIC-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.17
Rot. Bonds7

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

tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129245516) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129245516
Molecular FormulaC29H36N8O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Nametert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCCOc1nccc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C29H36N8O3/c1-6-39-27-31-12-10-22(34-27)21-7-8-23-24(17-21)33-26(32-23)35-25-18-20(9-11-30-25)19(2)36-13-15-37(16-14-36)28(38)40-29(3,4)5/h7-12,17-19H,6,13-16H2,1-5H3,(H2,30,32,33,35)
InChIKeyJTDJNOKOXBRIIC-UHFFFAOYSA-N
XLogP5.17
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[2-[[6-(2,5-dimethylpyrazol-3-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
CID 129261704
cyclopropyl-[4-[1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 129245370
tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
cyclobutyl-[4-[(1R)-1-[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 129245356
cyclopropyl-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 129245402
cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245236
cyclopropyl-[4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 129262003
1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 155523990
tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129261615
tert-butyl 4-[1-[2-[[6-[6-(azetidin-1-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
CID 157427521
cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 129261602
tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129245516) is tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CCOc1nccc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is JTDJNOKOXBRIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-6-39-27-31-12-10-22(34-27)21-7-8-23-24(17-21)33-26(32-23)35-25-18-20(9-11-30-25)19(2)36-13-15-37(16-14-36)28(38)40-29(3,4)5/h7-12,17-19H,6,13-16H2,1-5H3,(H2,30,32,33,35).
What are the key properties of tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).