5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine

C27H30ClN3O2 — CID 58583351

IUPAC5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1C1CC1
InChIInChI=1S/C27H30ClN3O2/c1-4-22-25(20-13-12-18(32-3)15-21(20)28)30-24(16-10-11-16)27(29-22)31-26-19-9-7-6-8-17(19)14-23(26)33-5-2/h6-9,12-13,15-16,23,26H,4-5,10-11,14H2,1-3H3,(H,29,31)/t23-,26+/m0/s1
InChIKeyMQTKYSOLLWRWNU-JYFHCDHNSA-N
MW464.01 g/mol
LogP6.36
Rot. Bonds8

About 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine

5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine (PubChem CID 58583351) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine
PubChem CID58583351
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1C1CC1
InChIInChI=1S/C27H30ClN3O2/c1-4-22-25(20-13-12-18(32-3)15-21(20)28)30-24(16-10-11-16)27(29-22)31-26-19-9-7-6-8-17(19)14-23(26)33-5-2/h6-9,12-13,15-16,23,26H,4-5,10-11,14H2,1-3H3,(H,29,31)/t23-,26+/m0/s1
InChIKeyMQTKYSOLLWRWNU-JYFHCDHNSA-N
XLogP6.36
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine (CID 58583351) is 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine is CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(OC)cc2Cl)nc1C1CC1.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine?
The InChIKey is MQTKYSOLLWRWNU-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-4-22-25(20-13-12-18(32-3)15-21(20)28)30-24(16-10-11-16)27(29-22)31-26-19-9-7-6-8-17(19)14-23(26)33-5-2/h6-9,12-13,15-16,23,26H,4-5,10-11,14H2,1-3H3,(H,29,31)/t23-,26+/m0/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine has a molecular weight of 464.01 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-6-ethylpyrazin-2-amine is sourced from PubChem (CID 58583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).