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

C27H31ClN8O2 — CID 129261526

IUPACtert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(Cl)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31ClN8O2/c1-17(35-9-11-36(12-10-35)26(37)38-27(2,3)4)18-7-8-29-24(14-18)34-25-32-20-6-5-19(13-22(20)33-25)21-15-23(28)31-16-30-21/h5-8,13-17H,9-12H2,1-4H3,(H2,29,32,33,34)
InChIKeyMWELSVHWWYNSEB-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.43
Rot. Bonds5

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

tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261526) has the molecular formula C27H31ClN8O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261526
Molecular FormulaC27H31ClN8O2
Molecular Weight535.05 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(Cl)ncn4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H31ClN8O2/c1-17(35-9-11-36(12-10-35)26(37)38-27(2,3)4)18-7-8-29-24(14-18)34-25-32-20-6-5-19(13-22(20)33-25)21-15-23(28)31-16-30-21/h5-8,13-17H,9-12H2,1-4H3,(H2,29,32,33,34)
InChIKeyMWELSVHWWYNSEB-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
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-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261526) is tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-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-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3ccc(-c4cc(Cl)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-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is MWELSVHWWYNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2/c1-17(35-9-11-36(12-10-35)26(37)38-27(2,3)4)18-7-8-29-24(14-18)34-25-32-20-6-5-19(13-22(20)33-25)21-15-23(28)31-16-30-21/h5-8,13-17H,9-12H2,1-4H3,(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[6-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 535.05 g/mol, XLogP of 5.43, 5 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-chloropyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).