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

C28H32F2N8O2 — CID 129261784

IUPACtert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(C(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F2N8O2/c1-17(37-9-11-38(12-10-37)27(39)40-28(2,3)4)18-7-8-31-24(14-18)36-26-34-20-6-5-19(13-22(20)35-26)21-15-23(25(29)30)33-16-32-21/h5-8,13-17,25H,9-12H2,1-4H3,(H2,31,34,35,36)
InChIKeyROTNKKPCNVGBMU-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.71
Rot. Bonds6

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

tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261784) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261784
Molecular FormulaC28H32F2N8O2
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Nametert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(C(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32F2N8O2/c1-17(37-9-11-38(12-10-37)27(39)40-28(2,3)4)18-7-8-31-24(14-18)36-26-34-20-6-5-19(13-22(20)35-26)21-15-23(25(29)30)33-16-32-21/h5-8,13-17,25H,9-12H2,1-4H3,(H2,31,34,35,36)
InChIKeyROTNKKPCNVGBMU-UHFFFAOYSA-N
XLogP5.71
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261784) is tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cc(C(F)F)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is ROTNKKPCNVGBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-17(37-9-11-38(12-10-37)27(39)40-28(2,3)4)18-7-8-31-24(14-18)36-26-34-20-6-5-19(13-22(20)35-26)21-15-23(25(29)30)33-16-32-21/h5-8,13-17,25H,9-12H2,1-4H3,(H2,31,34,35,36).
What are the key properties of tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-[6-(difluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).