tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H34N6O5 — CID 146315027

IUPACtert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2cc1OC
InChIInChI=1S/C31H34N6O5/c1-31(2,3)42-30(38)36-13-6-7-21(18-36)33-29-32-12-10-27(35-29)37-23-17-26(40-5)25(39-4)16-22(23)34-28(37)20-8-9-24-19(15-20)11-14-41-24/h8-12,14-17,21H,6-7,13,18H2,1-5H3,(H,32,33,35)
InChIKeyYVSXAFXNXRYAIW-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146315027) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID146315027
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Nametert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2cc1OC
InChIInChI=1S/C31H34N6O5/c1-31(2,3)42-30(38)36-13-6-7-21(18-36)33-29-32-12-10-27(35-29)37-23-17-26(40-5)25(39-4)16-22(23)34-28(37)20-8-9-24-19(15-20)11-14-41-24/h8-12,14-17,21H,6-7,13,18H2,1-5H3,(H,32,33,35)
InChIKeyYVSXAFXNXRYAIW-UHFFFAOYSA-N
XLogP6.06
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 146315070
tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315074
2-(1-benzofuran-5-yl)-1-[2-(cyclohexylamino)pyrimidin-4-yl]benzimidazol-5-ol
CID 137401094
tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135389048
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 156904416
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
[(3S)-3-[[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 150954033
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158207064
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146315027) is tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2cc1OC.
What is the InChIKey of tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YVSXAFXNXRYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-31(2,3)42-30(38)36-13-6-7-21(18-36)33-29-32-12-10-27(35-29)37-23-17-26(40-5)25(39-4)16-22(23)34-28(37)20-8-9-24-19(15-20)11-14-41-24/h8-12,14-17,21H,6-7,13,18H2,1-5H3,(H,32,33,35).
What are the key properties of tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 570.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146315027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).