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

C27H34ClN5O3 — CID 58914565

IUPAC5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2cc(OC)ccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C27H34ClN5O3/c1-6-21-26(19-10-9-17(34-4)13-20(19)28)30-22(7-2)27(31-21)32-23-15-33(16-24(23)36-8-3)25-14-18(35-5)11-12-29-25/h9-14,23-24H,6-8,15-16H2,1-5H3,(H,31,32)/t23-,24+/m1/s1
InChIKeyVQVNYJMJEKMRKN-RPWUZVMVSA-N
MW512.05 g/mol
LogP5.04
Rot. Bonds10

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

5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 58914565) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
PubChem CID58914565
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1CN(c2cc(OC)ccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1CC
InChIInChI=1S/C27H34ClN5O3/c1-6-21-26(19-10-9-17(34-4)13-20(19)28)30-22(7-2)27(31-21)32-23-15-33(16-24(23)36-8-3)25-14-18(35-5)11-12-29-25/h9-14,23-24H,6-8,15-16H2,1-5H3,(H,31,32)/t23-,24+/m1/s1
InChIKeyVQVNYJMJEKMRKN-RPWUZVMVSA-N
XLogP5.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine (CID 58914565) is 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is CCO[C@H]1CN(c2cc(OC)ccn2)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-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is VQVNYJMJEKMRKN-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-6-21-26(19-10-9-17(34-4)13-20(19)28)30-22(7-2)27(31-21)32-23-15-33(16-24(23)36-8-3)25-14-18(35-5)11-12-29-25/h9-14,23-24H,6-8,15-16H2,1-5H3,(H,31,32)/t23-,24+/m1/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 512.05 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-[(3R,4S)-4-ethoxy-1-(4-methoxy-2-pyridinyl)pyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 58914565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).