[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C27H31ClN4O3 — CID 11352419

IUPAC[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H31ClN4O3/c1-6-22-26(30-24-19-11-9-8-10-17(19)14-23(24)35-16(3)33)32(7-2)27(34)25(29-22)20-13-12-18(31(4)5)15-21(20)28/h8-13,15,23-24,30H,6-7,14H2,1-5H3/t23-,24+/m0/s1
InChIKeyROMLKMPAURWCTH-BJKOFHAPSA-N
MW495.02 g/mol
LogP4.85
Rot. Bonds7

About [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 11352419) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID11352419
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H31ClN4O3/c1-6-22-26(30-24-19-11-9-8-10-17(19)14-23(24)35-16(3)33)32(7-2)27(34)25(29-22)20-13-12-18(31(4)5)15-21(20)28/h8-13,15,23-24,30H,6-7,14H2,1-5H3/t23-,24+/m0/s1
InChIKeyROMLKMPAURWCTH-BJKOFHAPSA-N
XLogP4.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Related Compounds

[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10195636
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10195842
2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
CID 10217029
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10238882
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10310770
2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-diethylpyrimidin-4-one
CID 10311007
[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11213276
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-diethylpyrazin-2-one
CID 11225403
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one
CID 11259529
3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
CID 11317063
3-(2,4-dichlorophenyl)-6-[[(1R,2R)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
CID 11317064
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11329124

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 11352419) is [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(N(C)C)cc2Cl)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is ROMLKMPAURWCTH-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-6-22-26(30-24-19-11-9-8-10-17(19)14-23(24)35-16(3)33)32(7-2)27(34)25(29-22)20-13-12-18(31(4)5)15-21(20)28/h8-13,15,23-24,30H,6-7,14H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 495.02 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 11352419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).