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

C28H34N8O3 — CID 129245591

IUPACtert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(O)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H34N8O3/c1-18(37)22-15-23(31-17-30-22)20-5-6-21-24(14-20)33-26(32-21)34-25-13-19(7-8-29-25)16-35-9-11-36(12-10-35)27(38)39-28(2,3)4/h5-8,13-15,17-18,37H,9-12,16H2,1-4H3,(H2,29,32,33,34)
InChIKeyDRHHAZCDMVAJKC-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.26
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245591) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245591
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Nametert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(O)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C28H34N8O3/c1-18(37)22-15-23(31-17-30-22)20-5-6-21-24(14-20)33-26(32-21)34-25-13-19(7-8-29-25)16-35-9-11-36(12-10-35)27(38)39-28(2,3)4/h5-8,13-15,17-18,37H,9-12,16H2,1-4H3,(H2,29,32,33,34)
InChIKeyDRHHAZCDMVAJKC-UHFFFAOYSA-N
XLogP4.26
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.26
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-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245591) is tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)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-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(O)c1cc(-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-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is DRHHAZCDMVAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-18(37)22-15-23(31-17-30-22)20-5-6-21-24(14-20)33-26(32-21)34-25-13-19(7-8-29-25)16-35-9-11-36(12-10-35)27(38)39-28(2,3)4/h5-8,13-15,17-18,37H,9-12,16H2,1-4H3,(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.26, 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-(1-hydroxyethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).