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

C27H32N8O3 — CID 129261615

IUPACtert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(CO)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H32N8O3/c1-27(2,3)38-26(37)35-10-8-34(9-11-35)15-18-6-7-28-24(12-18)33-25-31-21-5-4-19(13-23(21)32-25)22-14-20(16-36)29-17-30-22/h4-7,12-14,17,36H,8-11,15-16H2,1-3H3,(H2,28,31,32,33)
InChIKeyUVIFOMFIBGUPQF-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.70
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261615) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129261615
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Nametert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(CO)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H32N8O3/c1-27(2,3)38-26(37)35-10-8-34(9-11-35)15-18-6-7-28-24(12-18)33-25-31-21-5-4-19(13-23(21)32-25)22-14-20(16-36)29-17-30-22/h4-7,12-14,17,36H,8-11,15-16H2,1-3H3,(H2,28,31,32,33)
InChIKeyUVIFOMFIBGUPQF-UHFFFAOYSA-N
XLogP3.70
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245394
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 137479180
tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245331
tert-butyl 4-[[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245644
6-(6-ethylpyrimidin-4-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245958
cyclopropyl-[4-[[2-[[6-(6-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245404
1-[4-[[2-[[6-[6-(cyclobutylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245845
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129261725
cyclopropyl-[4-[[2-[[6-(2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245607
cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261615) is tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(CO)ncn5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UVIFOMFIBGUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-27(2,3)38-26(37)35-10-8-34(9-11-35)15-18-6-7-28-24(12-18)33-25-31-21-5-4-19(13-23(21)32-25)22-14-20(16-36)29-17-30-22/h4-7,12-14,17,36H,8-11,15-16H2,1-3H3,(H2,28,31,32,33).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).