5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine

C26H34BrN7S — CID 89245191

IUPAC5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESC=C(C1CCN(Cc2cnc(N)nc2)CC1)N1CCC(n2c(SCC)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C26H34BrN7S/c1-3-35-26-31-23-14-21(27)4-5-24(23)34(26)22-8-12-33(13-9-22)18(2)20-6-10-32(11-7-20)17-19-15-29-25(28)30-16-19/h4-5,14-16,20,22H,2-3,6-13,17H2,1H3,(H2,28,29,30)
InChIKeyBFAKUWMCCPABBH-UHFFFAOYSA-N
MW556.58 g/mol
LogP5.35
Rot. Bonds7

About 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine

5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 89245191) has the molecular formula C26H34BrN7S and a molecular weight of 556.58 g/mol. Its IUPAC name is 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine
PubChem CID89245191
Molecular FormulaC26H34BrN7S
Molecular Weight556.58 g/mol
Exact Mass555.18
IUPAC Name5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine
SMILESC=C(C1CCN(Cc2cnc(N)nc2)CC1)N1CCC(n2c(SCC)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C26H34BrN7S/c1-3-35-26-31-23-14-21(27)4-5-24(23)34(26)22-8-12-33(13-9-22)18(2)20-6-10-32(11-7-20)17-19-15-29-25(28)30-16-19/h4-5,14-16,20,22H,2-3,6-13,17H2,1H3,(H2,28,29,30)
InChIKeyBFAKUWMCCPABBH-UHFFFAOYSA-N
XLogP5.35
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-4-ylpurin-6-amine
CID 25053059
1-[(4-fluorophenyl)methyl]-N-[1-[2-(2-pyrimidinylthio)ethyl]-4-piperidinyl]-1H-benzimidazol-2-amine
CID 13588091
N-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylpiperidin-1-yl]ethyl]pyrimidin-2-amine
CID 14013342
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050137
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-4-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050140
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050142
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-[5-fluoro-2-(2-methylpropylsulfanyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 21050157
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propan-2-ylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050159
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-propylsulfanylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050165
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050166
[1-[(2-Aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-tert-butylsulfanyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050167

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine (CID 89245191) is 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine is C=C(C1CCN(Cc2cnc(N)nc2)CC1)N1CCC(n2c(SCC)nc3cc(Br)ccc32)CC1.
What is the InChIKey of 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is BFAKUWMCCPABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN7S/c1-3-35-26-31-23-14-21(27)4-5-24(23)34(26)22-8-12-33(13-9-22)18(2)20-6-10-32(11-7-20)17-19-15-29-25(28)30-16-19/h4-5,14-16,20,22H,2-3,6-13,17H2,1H3,(H2,28,29,30).
What are the key properties of 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine?
5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 556.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 89245191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).