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

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

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Related Compounds

Bay-985
CID 145925685
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
6-tert-Butyl-2-[4-(3-chloro-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 11682182
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide
CID 46868352
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
4-(6-chloro-7-(4-(1-phenylethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline
CID 46868648
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982
tert-butyl 4-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71457343
tert-butyl N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}carbamate
CID 71459192
tert-butyl (3R)-3-{[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]amino}piperidine-1-carboxylate
CID 71462716

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).