5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

C23H22Cl2N4O2 — CID 166044804

IUPAC5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(OCc2nccnc2N)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H22Cl2N4O2/c1-23(2,17-11-15(13-26)21(19(25)12-17)30-10-7-24)16-3-5-18(6-4-16)31-14-20-22(27)29-9-8-28-20/h3-6,8-9,11-12H,7,10,14H2,1-2H3,(H2,27,29)
InChIKeyKJAIVVZLVJXRBQ-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.11
Rot. Bonds8

About 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (PubChem CID 166044804) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
PubChem CID166044804
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(OCc2nccnc2N)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H22Cl2N4O2/c1-23(2,17-11-15(13-26)21(19(25)12-17)30-10-7-24)16-3-5-18(6-4-16)31-14-20-22(27)29-9-8-28-20/h3-6,8-9,11-12H,7,10,14H2,1-2H3,(H2,27,29)
InChIKeyKJAIVVZLVJXRBQ-UHFFFAOYSA-N
XLogP5.11
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (CID 166044804) is 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is CC(C)(c1ccc(OCc2nccnc2N)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The InChIKey is KJAIVVZLVJXRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-23(2,17-11-15(13-26)21(19(25)12-17)30-10-7-24)16-3-5-18(6-4-16)31-14-20-22(27)29-9-8-28-20/h3-6,8-9,11-12H,7,10,14H2,1-2H3,(H2,27,29).
What are the key properties of 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile has a molecular weight of 457.36 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 166044804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).