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

C27H31ClN8O2 — CID 129245593

IUPACtert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C27H31ClN8O2/c1-17-30-21(15-23(28)31-17)19-5-6-20-22(14-19)33-25(32-20)34-24-13-18(7-8-29-24)16-35-9-11-36(12-10-35)26(37)38-27(2,3)4/h5-8,13-15H,9-12,16H2,1-4H3,(H2,29,32,33,34)
InChIKeyCDOZKHZPCVGBFY-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.17
Rot. Bonds5

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

tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245593) has the molecular formula C27H31ClN8O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245593
Molecular FormulaC27H31ClN8O2
Molecular Weight535.05 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C27H31ClN8O2/c1-17-30-21(15-23(28)31-17)19-5-6-20-22(14-19)33-25(32-20)34-24-13-18(7-8-29-24)16-35-9-11-36(12-10-35)26(37)38-27(2,3)4/h5-8,13-15H,9-12,16H2,1-4H3,(H2,29,32,33,34)
InChIKeyCDOZKHZPCVGBFY-UHFFFAOYSA-N
XLogP5.17
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 145925685
CID 145925685
CID 53373594
CID 53373594
CID 129245623
CID 129245623
CID 137479140
CID 137479140
CID 11682182
CID 11682182
CID 45484548
CID 45484548
CID 46868352
CID 46868352
CID 46868504
CID 46868504
CID 46868648
CID 46868648
CID 60142335
CID 60142335
CID 67383148
CID 67383148
CID 67383253
CID 67383253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245593) is tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-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-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nc(Cl)cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is CDOZKHZPCVGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2/c1-17-30-21(15-23(28)31-17)19-5-6-20-22(14-19)33-25(32-20)34-24-13-18(7-8-29-24)16-35-9-11-36(12-10-35)26(37)38-27(2,3)4/h5-8,13-15H,9-12,16H2,1-4H3,(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 535.05 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(6-chloro-2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).