2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one

C51H56Cl2N8O — CID 151062106

IUPAC2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one
SMILESNc1cccc(-c2ccc(CCN3CCN(C(Cc4ccc(Cl)cc4)C(=O)C(Cc4ccc(Cl)cc4)N4CCN(CCc5ccc(-c6cccc(N)n6)cc5)CC4)CC3)cc2)n1
InChIInChI=1S/C51H56Cl2N8O/c52-43-19-11-39(12-20-43)35-47(60-31-27-58(28-32-60)25-23-37-7-15-41(16-8-37)45-3-1-5-49(54)56-45)51(62)48(36-40-13-21-44(53)22-14-40)61-33-29-59(30-34-61)26-24-38-9-17-42(18-10-38)46-4-2-6-50(55)57-46/h1-22,47-48H,23-36H2,(H2,54,56)(H2,55,57)
InChIKeyMGJSEKIRPCILLD-UHFFFAOYSA-N
MW867.97 g/mol
LogP8.09
Rot. Bonds16

About 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one

2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one (PubChem CID 151062106) has the molecular formula C51H56Cl2N8O and a molecular weight of 867.97 g/mol. Its IUPAC name is 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one
PubChem CID151062106
Molecular FormulaC51H56Cl2N8O
Molecular Weight867.97 g/mol
Exact Mass866.40
IUPAC Name2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one
SMILESNc1cccc(-c2ccc(CCN3CCN(C(Cc4ccc(Cl)cc4)C(=O)C(Cc4ccc(Cl)cc4)N4CCN(CCc5ccc(-c6cccc(N)n6)cc5)CC4)CC3)cc2)n1
InChIInChI=1S/C51H56Cl2N8O/c52-43-19-11-39(12-20-43)35-47(60-31-27-58(28-32-60)25-23-37-7-15-41(16-8-37)45-3-1-5-49(54)56-45)51(62)48(36-40-13-21-44(53)22-14-40)61-33-29-59(30-34-61)26-24-38-9-17-42(18-10-38)46-4-2-6-50(55)57-46/h1-22,47-48H,23-36H2,(H2,54,56)(H2,55,57)
InChIKeyMGJSEKIRPCILLD-UHFFFAOYSA-N
XLogP8.09
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.97
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 18414414
6-[4-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 18414394
6-[4-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl]pyridin-2-amine
CID 18414443
6-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]pyridin-2-amine
CID 12016074
6-[4-[2-(8-azaspiro[4.5]decan-8-yl)ethyl]phenyl]pyridin-2-amine;6-[4-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 161043442
2-[[3-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
CID 18414488
2-[4-[2-[4-(6-amino-2-pyridinyl)-2-methylphenyl]ethyl]piperazin-1-yl]-3-phenylpropanal
CID 174462905
1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea
CID 57279783
N-[3-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-(4-fluorophenyl)acetamide
CID 18414515
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
N-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 70006888
8-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 18414542

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one?
The IUPAC name of 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one (CID 151062106) is 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one?
The canonical SMILES for 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one is Nc1cccc(-c2ccc(CCN3CCN(C(Cc4ccc(Cl)cc4)C(=O)C(Cc4ccc(Cl)cc4)N4CCN(CCc5ccc(-c6cccc(N)n6)cc5)CC4)CC3)cc2)n1.
What is the InChIKey of 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one?
The InChIKey is MGJSEKIRPCILLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56Cl2N8O/c52-43-19-11-39(12-20-43)35-47(60-31-27-58(28-32-60)25-23-37-7-15-41(16-8-37)45-3-1-5-49(54)56-45)51(62)48(36-40-13-21-44(53)22-14-40)61-33-29-59(30-34-61)26-24-38-9-17-42(18-10-38)46-4-2-6-50(55)57-46/h1-22,47-48H,23-36H2,(H2,54,56)(H2,55,57).
What are the key properties of 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one?
2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one has a molecular weight of 867.97 g/mol, XLogP of 8.09, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one is sourced from PubChem (CID 151062106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).