3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine

C27H32FN3O2 — CID 10216981

IUPAC3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C27H32FN3O2/c1-5-22-25(20-12-11-19(32-4)15-17(20)3)29-23(6-2)27(30-22)31-26-21-10-8-7-9-18(21)16-24(26)33-14-13-28/h7-12,15,24,26H,5-6,13-14,16H2,1-4H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyDUKIHFCICCAYKM-AZGAKELHSA-N
MW449.57 g/mol
LogP5.65
Rot. Bonds9

About 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine

3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine (PubChem CID 10216981) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
PubChem CID10216981
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C27H32FN3O2/c1-5-22-25(20-12-11-19(32-4)15-17(20)3)29-23(6-2)27(30-22)31-26-21-10-8-7-9-18(21)16-24(26)33-14-13-28/h7-12,15,24,26H,5-6,13-14,16H2,1-4H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyDUKIHFCICCAYKM-AZGAKELHSA-N
XLogP5.65
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine?
The IUPAC name of 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine (CID 10216981) is 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine?
The canonical SMILES for 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine is CCc1nc(-c2ccc(OC)cc2C)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF.
What is the InChIKey of 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine?
The InChIKey is DUKIHFCICCAYKM-AZGAKELHSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-5-22-25(20-12-11-19(32-4)15-17(20)3)29-23(6-2)27(30-22)31-26-21-10-8-7-9-18(21)16-24(26)33-14-13-28/h7-12,15,24,26H,5-6,13-14,16H2,1-4H3,(H,30,31)/t24-,26+/m0/s1.
What are the key properties of 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine?
3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine has a molecular weight of 449.57 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine is sourced from PubChem (CID 10216981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).