(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C20H16BrCl2N3O — CID 58583487

IUPAC(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(Br)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O/c1-10-17(14-7-6-12(22)9-15(14)23)25-19(21)20(24-10)26-18-13-5-3-2-4-11(13)8-16(18)27/h2-7,9,16,18,27H,8H2,1H3,(H,24,26)/t16-,18+/m0/s1
InChIKeySDSWVKPRVDLBNW-FUHWJXTLSA-N
MW465.18 g/mol
LogP5.59
Rot. Bonds3

About (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 58583487) has the molecular formula C20H16BrCl2N3O and a molecular weight of 465.18 g/mol. Its IUPAC name is (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID58583487
Molecular FormulaC20H16BrCl2N3O
Molecular Weight465.18 g/mol
Exact Mass462.99
IUPAC Name(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(Br)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16BrCl2N3O/c1-10-17(14-7-6-12(22)9-15(14)23)25-19(21)20(24-10)26-18-13-5-3-2-4-11(13)8-16(18)27/h2-7,9,16,18,27H,8H2,1H3,(H,24,26)/t16-,18+/m0/s1
InChIKeySDSWVKPRVDLBNW-FUHWJXTLSA-N
XLogP5.59
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.18
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 59083176
(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583367
(1S,2R)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583269
methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate
CID 58583361
1-[[5-(2-chloro-4-methylphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 23593692
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1S,2S)-2-ethyl-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583381
(2R)-1-N-[3,6-dicyclopropyl-5-(2,4-dichlorophenyl)pyrazin-2-yl]-2,3-dihydro-1H-indene-1,2-diamine
CID 59083190
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583285
2-[1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 68811911
(1R,2S)-1-[(5-bromo-6-methylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol
CID 58583415
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-propoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10310823
(1S,2R)-1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
CID 84596244

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 58583487) is (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is Cc1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(Br)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is SDSWVKPRVDLBNW-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O/c1-10-17(14-7-6-12(22)9-15(14)23)25-19(21)20(24-10)26-18-13-5-3-2-4-11(13)8-16(18)27/h2-7,9,16,18,27H,8H2,1H3,(H,24,26)/t16-,18+/m0/s1.
What are the key properties of (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 465.18 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 58583487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).