[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate

C26H28Cl2N4O2 — CID 58583481

IUPAC[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(=O)CNC
InChIInChI=1S/C26H28Cl2N4O2/c1-4-20-24(18-11-10-16(27)13-19(18)28)30-21(5-2)26(31-20)32-25-17-9-7-6-8-15(17)12-22(25)34-23(33)14-29-3/h6-11,13,22,25,29H,4-5,12,14H2,1-3H3,(H,31,32)/t22-,25+/m0/s1
InChIKeyBQRNFUPGRUDJOI-WIOPSUGQSA-N
MW499.44 g/mol
LogP5.42
Rot. Bonds8

About [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate

[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate (PubChem CID 58583481) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
PubChem CID58583481
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(=O)CNC
InChIInChI=1S/C26H28Cl2N4O2/c1-4-20-24(18-11-10-16(27)13-19(18)28)30-21(5-2)26(31-20)32-25-17-9-7-6-8-15(17)12-22(25)34-23(33)14-29-3/h6-11,13,22,25,29H,4-5,12,14H2,1-3H3,(H,31,32)/t22-,25+/m0/s1
InChIKeyBQRNFUPGRUDJOI-WIOPSUGQSA-N
XLogP5.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate with MolForge

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Related Compounds

N2-(3,5-dichloropyridin-2-yl)-3,6-diethyl-N5-((1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl)pyrazine-2,5-diamine
CID 44443658
N2-(3,5-dichloropyridin-2-yl)-3,6-diethyl-N5-((1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl)-N2-methylpyrazine-2,5-diamine
CID 44443661
N2-(3,5-dichloropyridin-2-yl)-N2,3,6-triethyl-N5-((1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl)pyrazine-2,5-diamine
CID 44443662
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10151945
5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10311048
5-(2,4-dichlorophenyl)-N-[2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine
CID 22147389
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1S,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583290
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583369
5-(3,5-dichloro-2-pyridinyl)-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583471
5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine
CID 58631228
N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine
CID 70951193
[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol
CID 89129526

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The IUPAC name of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate (CID 58583481) is [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate.
What is the SMILES notation for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The canonical SMILES for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(=O)CNC.
What is the InChIKey of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The InChIKey is BQRNFUPGRUDJOI-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c1-4-20-24(18-11-10-16(27)13-19(18)28)30-21(5-2)26(31-20)32-25-17-9-7-6-8-15(17)12-22(25)34-23(33)14-29-3/h6-11,13,22,25,29H,4-5,12,14H2,1-3H3,(H,31,32)/t22-,25+/m0/s1.
What are the key properties of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate has a molecular weight of 499.44 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate is sourced from PubChem (CID 58583481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).