5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine

C27H33ClN4O — CID 10238643

IUPAC5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(N(C)C)cc2Cl)nc1CC
InChIInChI=1S/C27H33ClN4O/c1-6-22-25(20-14-13-18(32(4)5)16-21(20)28)29-23(7-2)27(30-22)31-26-19-12-10-9-11-17(19)15-24(26)33-8-3/h9-14,16,24,26H,6-8,15H2,1-5H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyNTNLBJGUXZEJAA-AZGAKELHSA-N
MW465.04 g/mol
LogP6.10
Rot. Bonds8

About 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine

5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine (PubChem CID 10238643) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine
PubChem CID10238643
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(N(C)C)cc2Cl)nc1CC
InChIInChI=1S/C27H33ClN4O/c1-6-22-25(20-14-13-18(32(4)5)16-21(20)28)29-23(7-2)27(30-22)31-26-19-12-10-9-11-17(19)15-24(26)33-8-3/h9-14,16,24,26H,6-8,15H2,1-5H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyNTNLBJGUXZEJAA-AZGAKELHSA-N
XLogP6.10
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 56.10
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-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine?
The IUPAC name of 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine (CID 10238643) is 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine?
The canonical SMILES for 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine is CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(-c2ccc(N(C)C)cc2Cl)nc1CC.
What is the InChIKey of 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine?
The InChIKey is NTNLBJGUXZEJAA-AZGAKELHSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-6-22-25(20-14-13-18(32(4)5)16-21(20)28)29-23(7-2)27(30-22)31-26-19-12-10-9-11-17(19)15-24(26)33-8-3/h9-14,16,24,26H,6-8,15H2,1-5H3,(H,30,31)/t24-,26+/m0/s1.
What are the key properties of 5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine?
5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine has a molecular weight of 465.04 g/mol, XLogP of 6.10, 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-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 10238643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).