2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile

C27H30ClN5O3 — CID 25164947

IUPAC2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(OCCO)cc2C#N)[C@H](c2ccc(Cl)cc2)C1)c1ccc(N)nc1
InChIInChI=1S/C27H30ClN5O3/c1-27(35,21-4-9-26(30)31-16-21)18-32-10-11-33(25(17-32)19-2-5-22(28)6-3-19)24-8-7-23(36-13-12-34)14-20(24)15-29/h2-9,14,16,25,34-35H,10-13,17-18H2,1H3,(H2,30,31)/t25-,27+/m0/s1
InChIKeyRQZVWSWLERKWRE-AHKZPQOWSA-N
MW508.02 g/mol
LogP3.33
Rot. Bonds8

About 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile

2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile (PubChem CID 25164947) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile
PubChem CID25164947
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(OCCO)cc2C#N)[C@H](c2ccc(Cl)cc2)C1)c1ccc(N)nc1
InChIInChI=1S/C27H30ClN5O3/c1-27(35,21-4-9-26(30)31-16-21)18-32-10-11-33(25(17-32)19-2-5-22(28)6-3-19)24-8-7-23(36-13-12-34)14-20(24)15-29/h2-9,14,16,25,34-35H,10-13,17-18H2,1H3,(H2,30,31)/t25-,27+/m0/s1
InChIKeyRQZVWSWLERKWRE-AHKZPQOWSA-N
XLogP3.33
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile?
The IUPAC name of 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile (CID 25164947) is 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile.
What is the SMILES notation for 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile?
The canonical SMILES for 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile is C[C@@](O)(CN1CCN(c2ccc(OCCO)cc2C#N)[C@H](c2ccc(Cl)cc2)C1)c1ccc(N)nc1.
What is the InChIKey of 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile?
The InChIKey is RQZVWSWLERKWRE-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-27(35,21-4-9-26(30)31-16-21)18-32-10-11-33(25(17-32)19-2-5-22(28)6-3-19)24-8-7-23(36-13-12-34)14-20(24)15-29/h2-9,14,16,25,34-35H,10-13,17-18H2,1H3,(H2,30,31)/t25-,27+/m0/s1.
What are the key properties of 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile?
2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile has a molecular weight of 508.02 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-5-(2-hydroxyethoxy)benzonitrile is sourced from PubChem (CID 25164947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).