5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine

C26H33ClN6O3 — CID 69424833

IUPAC5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@@H]1CN(c2nccc(OC)n2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C26H33ClN6O3/c1-6-19-24(17-10-9-16(34-4)13-18(17)27)29-20(7-2)25(30-19)31-21-14-33(15-22(21)36-8-3)26-28-12-11-23(32-26)35-5/h9-13,21-22H,6-8,14-15H2,1-5H3,(H,30,31)/t21-,22-/m1/s1
InChIKeyMJDKQGURFJYNCI-FGZHOGPDSA-N
MW513.04 g/mol
LogP4.43
Rot. Bonds10

About 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine

5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 69424833) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
PubChem CID69424833
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@@H]1CN(c2nccc(OC)n2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C26H33ClN6O3/c1-6-19-24(17-10-9-16(34-4)13-18(17)27)29-20(7-2)25(30-19)31-21-14-33(15-22(21)36-8-3)26-28-12-11-23(32-26)35-5/h9-13,21-22H,6-8,14-15H2,1-5H3,(H,30,31)/t21-,22-/m1/s1
InChIKeyMJDKQGURFJYNCI-FGZHOGPDSA-N
XLogP4.43
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (CID 69424833) is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is CCO[C@@H]1CN(c2nccc(OC)n2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is MJDKQGURFJYNCI-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-6-19-24(17-10-9-16(34-4)13-18(17)27)29-20(7-2)25(30-19)31-21-14-33(15-22(21)36-8-3)26-28-12-11-23(32-26)35-5/h9-13,21-22H,6-8,14-15H2,1-5H3,(H,30,31)/t21-,22-/m1/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 513.04 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4R)-4-ethoxy-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 69424833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).