tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C32H40N8O3 — CID 147422647

IUPACtert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40N8O3/c1-22(38-9-11-40(12-10-38)31(41)43-32(2,3)4)23-7-8-33-25(17-23)19-29-36-26-6-5-24(18-28(26)37-29)27-20-30(35-21-34-27)39-13-15-42-16-14-39/h5-8,17-18,20-22H,9-16,19H2,1-4H3,(H,36,37)
InChIKeyDSUGUQRITFLFFH-UHFFFAOYSA-N
MW584.73 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 147422647) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID147422647
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Nametert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Cc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H40N8O3/c1-22(38-9-11-40(12-10-38)31(41)43-32(2,3)4)23-7-8-33-25(17-23)19-29-36-26-6-5-24(18-28(26)37-29)27-20-30(35-21-34-27)39-13-15-42-16-14-39/h5-8,17-18,20-22H,9-16,19H2,1-4H3,(H,36,37)
InChIKeyDSUGUQRITFLFFH-UHFFFAOYSA-N
XLogP4.46
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
CID 157362018
cyclopropyl-[4-[1-[2-[[6-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 158067078
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
3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 160559984
tert-butyl 4-[1-[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
CID 129245516
1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 158157043
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-[1-[(2,2-dimethylcyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
CID 161037467
3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 161046713
tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate
CID 137490147
tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129261615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 147422647) is tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Cc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is DSUGUQRITFLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-22(38-9-11-40(12-10-38)31(41)43-32(2,3)4)23-7-8-33-25(17-23)19-29-36-26-6-5-24(18-28(26)37-29)27-20-30(35-21-34-27)39-13-15-42-16-14-39/h5-8,17-18,20-22H,9-16,19H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 584.73 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 147422647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).