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

C27H33N9O2 — CID 129261708

IUPACtert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)36-11-9-35(10-12-36)16-18-7-8-29-24(13-18)34-25-32-20-6-5-19(14-22(20)33-25)21-15-23(28-4)31-17-30-21/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,30,31)(H2,29,32,33,34)
InChIKeyGLXTWWPGOYCNLD-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.25
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261708) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129261708
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Nametert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)36-11-9-35(10-12-36)16-18-7-8-29-24(13-18)34-25-32-20-6-5-19(14-22(20)33-25)21-15-23(28-4)31-17-30-21/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,30,31)(H2,29,32,33,34)
InChIKeyGLXTWWPGOYCNLD-UHFFFAOYSA-N
XLogP4.25
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261708) is tert-butyl 4-[[2-[[6-[6-(methylamino)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-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is GLXTWWPGOYCNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-27(2,3)38-26(37)36-11-9-35(10-12-36)16-18-7-8-29-24(13-18)34-25-32-20-6-5-19(14-22(20)33-25)21-15-23(28-4)31-17-30-21/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,30,31)(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 4.25, 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-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).