3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine

C23H24Cl2N4O — CID 175244930

IUPAC3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N4O/c1-15(21-18(24)8-5-9-19(21)25)30-23-22(26)27-13-20(28-23)17-7-4-6-16(12-17)14-29-10-2-3-11-29/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H2,26,27)/t15-/m1/s1
InChIKeyTZEUNNAHENCWLL-OAHLLOKOSA-N
MW443.38 g/mol
LogP5.77
Rot. Bonds6

About 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine

3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (PubChem CID 175244930) has the molecular formula C23H24Cl2N4O and a molecular weight of 443.38 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
PubChem CID175244930
Molecular FormulaC23H24Cl2N4O
Molecular Weight443.38 g/mol
Exact Mass442.13
IUPAC Name3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
SMILESC[C@@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N4O/c1-15(21-18(24)8-5-9-19(21)25)30-23-22(26)27-13-20(28-23)17-7-4-6-16(12-17)14-29-10-2-3-11-29/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H2,26,27)/t15-/m1/s1
InChIKeyTZEUNNAHENCWLL-OAHLLOKOSA-N
XLogP5.77
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine (CID 175244930) is 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is C[C@@H](Oc1nc(-c2cccc(CN3CCCC3)c2)cnc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
The InChIKey is TZEUNNAHENCWLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24Cl2N4O/c1-15(21-18(24)8-5-9-19(21)25)30-23-22(26)27-13-20(28-23)17-7-4-6-16(12-17)14-29-10-2-3-11-29/h4-9,12-13,15H,2-3,10-11,14H2,1H3,(H2,26,27)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine?
3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine has a molecular weight of 443.38 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 175244930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).