3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile

C26H27ClN6O2 — CID 174260181

IUPAC3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc(C#N)cc(-c4ccnc(N5CCNCC5)c4)c3O)cc2Cl)C1O
InChIInChI=1S/C26H27ClN6O2/c1-31-10-11-33(26(31)35)23-3-2-18(14-22(23)27)20-12-17(16-28)13-21(25(20)34)19-4-5-30-24(15-19)32-8-6-29-7-9-32/h2-5,12-15,26,29,34-35H,6-11H2,1H3
InChIKeyAPWUSICZFXXLRN-UHFFFAOYSA-N
MW491.00 g/mol
LogP3.08
Rot. Bonds4

About 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile

3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile (PubChem CID 174260181) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile
PubChem CID174260181
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc(C#N)cc(-c4ccnc(N5CCNCC5)c4)c3O)cc2Cl)C1O
InChIInChI=1S/C26H27ClN6O2/c1-31-10-11-33(26(31)35)23-3-2-18(14-22(23)27)20-12-17(16-28)13-21(25(20)34)19-4-5-30-24(15-19)32-8-6-29-7-9-32/h2-5,12-15,26,29,34-35H,6-11H2,1H3
InChIKeyAPWUSICZFXXLRN-UHFFFAOYSA-N
XLogP3.08
TPSA98.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
CID 166166671
1-[2-chloro-4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]pyrrolidin-2-one
CID 166165564
1-[2-chloro-4-[3-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 171795961
3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
CID 166165771
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]acetamide
CID 166166170
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
1-[4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-2-fluorophenyl]pyrrolidin-2-one
CID 166167345
1-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-ol
CID 167218662
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-N-[2-(dimethylamino)hydrazinyl]formamide
CID 166167435
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166165740
[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate
CID 175287819
1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
CID 166166034

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile?
The IUPAC name of 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile (CID 174260181) is 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile?
The canonical SMILES for 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile is CN1CCN(c2ccc(-c3cc(C#N)cc(-c4ccnc(N5CCNCC5)c4)c3O)cc2Cl)C1O.
What is the InChIKey of 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile?
The InChIKey is APWUSICZFXXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-31-10-11-33(26(31)35)23-3-2-18(14-22(23)27)20-12-17(16-28)13-21(25(20)34)19-4-5-30-24(15-19)32-8-6-29-7-9-32/h2-5,12-15,26,29,34-35H,6-11H2,1H3.
What are the key properties of 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile?
3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile has a molecular weight of 491.00 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-hydroxy-3-methylimidazolidin-1-yl)phenyl]-4-hydroxy-5-(2-piperazin-1-yl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 174260181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).