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

C31H39N9O2 — CID 129245300

IUPACtert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(N6CCCCC6)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-15-13-38(14-16-40)20-22-9-10-32-27(17-22)37-29-35-24-8-7-23(18-26(24)36-29)25-19-28(34-21-33-25)39-11-5-4-6-12-39/h7-10,17-19,21H,4-6,11-16,20H2,1-3H3,(H2,32,35,36,37)
InChIKeyWRRASDLMBBIVHV-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.20
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245300) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245300
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Nametert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(N6CCCCC6)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-15-13-38(14-16-40)20-22-9-10-32-27(17-22)37-29-35-24-8-7-23(18-26(24)36-29)25-19-28(34-21-33-25)39-11-5-4-6-12-39/h7-10,17-19,21H,4-6,11-16,20H2,1-3H3,(H2,32,35,36,37)
InChIKeyWRRASDLMBBIVHV-UHFFFAOYSA-N
XLogP5.20
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
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3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
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Bay-985
CID 145925685
(3S)-4-methyl-N-naphthalen-1-yl-3-[(1S)-1-[[4-(5-pyridin-4-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 44555415
(S)-3-((S)-1-(4-(5-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-methyl-N-(naphthalen-1-yl)piperazine-1-carboxamide
CID 45486776
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245300) is tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(N6CCCCC6)ncn5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is WRRASDLMBBIVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-15-13-38(14-16-40)20-22-9-10-32-27(17-22)37-29-35-24-8-7-23(18-26(24)36-29)25-19-28(34-21-33-25)39-11-5-4-6-12-39/h7-10,17-19,21H,4-6,11-16,20H2,1-3H3,(H2,32,35,36,37).
What are the key properties of tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(6-piperidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).