tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C31H36F3N9O2 — CID 129261802

IUPACtert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CC(C(F)(F)F)C5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36F3N9O2/c1-19(41-9-11-42(12-10-41)29(44)45-30(2,3)4)20-7-8-35-26(14-20)40-28-38-23-6-5-21(13-25(23)39-28)24-15-27(37-18-36-24)43-16-22(17-43)31(32,33)34/h5-8,13-15,18-19,22H,9-12,16-17H2,1-4H3,(H2,35,38,39,40)
InChIKeyLCACTAVSWHCRFL-UHFFFAOYSA-N
MW623.68 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261802) has the molecular formula C31H36F3N9O2 and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261802
Molecular FormulaC31H36F3N9O2
Molecular Weight623.68 g/mol
Exact Mass623.29
IUPAC Nametert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CC(C(F)(F)F)C5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36F3N9O2/c1-19(41-9-11-42(12-10-41)29(44)45-30(2,3)4)20-7-8-35-26(14-20)40-28-38-23-6-5-21(13-25(23)39-28)24-15-27(37-18-36-24)43-16-22(17-43)31(32,33)34/h5-8,13-15,18-19,22H,9-12,16-17H2,1-4H3,(H2,35,38,39,40)
InChIKeyLCACTAVSWHCRFL-UHFFFAOYSA-N
XLogP5.77
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]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-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261802) is tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]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-[3-(trifluoromethyl)azetidin-1-yl]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-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CC(C(F)(F)F)C5)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-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is LCACTAVSWHCRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O2/c1-19(41-9-11-42(12-10-41)29(44)45-30(2,3)4)20-7-8-35-26(14-20)40-28-38-23-6-5-21(13-25(23)39-28)24-15-27(37-18-36-24)43-16-22(17-43)31(32,33)34/h5-8,13-15,18-19,22H,9-12,16-17H2,1-4H3,(H2,35,38,39,40).
What are the key properties of tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 623.68 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[6-[6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).