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

C26H32ClN5O2 — CID 11167579

IUPAC5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C26H32ClN5O2/c1-5-20-25(18-12-11-17(33-4)14-19(18)27)29-21(6-2)26(30-20)31-22-15-32(16-23(22)34-7-3)24-10-8-9-13-28-24/h8-14,22-23H,5-7,15-16H2,1-4H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyKCRQNXMXRQZQDH-PKTZIBPZSA-N
MW482.03 g/mol
LogP5.03
Rot. Bonds9

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

5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 11167579) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
PubChem CID11167579
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C26H32ClN5O2/c1-5-20-25(18-12-11-17(33-4)14-19(18)27)29-21(6-2)26(30-20)31-22-15-32(16-23(22)34-7-3)24-10-8-9-13-28-24/h8-14,22-23H,5-7,15-16H2,1-4H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyKCRQNXMXRQZQDH-PKTZIBPZSA-N
XLogP5.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (CID 11167579) is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is CCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is KCRQNXMXRQZQDH-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-5-20-25(18-12-11-17(33-4)14-19(18)27)29-21(6-2)26(30-20)31-22-15-32(16-23(22)34-7-3)24-10-8-9-13-28-24/h8-14,22-23H,5-7,15-16H2,1-4H3,(H,30,31)/t22-,23+/m1/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 482.03 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 11167579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).