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

C27H31ClN4O3 — CID 22147318

IUPAC[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1c2ccccc2CC1OC(=O)CNC
InChIInChI=1S/C27H31ClN4O3/c1-5-21-25(19-12-11-17(34-4)14-20(19)28)30-22(6-2)27(31-21)32-26-18-10-8-7-9-16(18)13-23(26)35-24(33)15-29-3/h7-12,14,23,26,29H,5-6,13,15H2,1-4H3,(H,31,32)
InChIKeyDLJPVGOOKJNQOP-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.77
Rot. Bonds9

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

[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate (PubChem CID 22147318) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
PubChem CID22147318
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1c2ccccc2CC1OC(=O)CNC
InChIInChI=1S/C27H31ClN4O3/c1-5-21-25(19-12-11-17(34-4)14-20(19)28)30-22(6-2)27(31-21)32-26-18-10-8-7-9-16(18)13-23(26)35-24(33)15-29-3/h7-12,14,23,26,29H,5-6,13,15H2,1-4H3,(H,31,32)
InChIKeyDLJPVGOOKJNQOP-UHFFFAOYSA-N
XLogP4.77
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The IUPAC name of [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate (CID 22147318) is [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate.
What is the SMILES notation for [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The canonical SMILES for [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate is CCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1NC1c2ccccc2CC1OC(=O)CNC.
What is the InChIKey of [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
The InChIKey is DLJPVGOOKJNQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-5-21-25(19-12-11-17(34-4)14-20(19)28)30-22(6-2)27(31-21)32-26-18-10-8-7-9-16(18)13-23(26)35-24(33)15-29-3/h7-12,14,23,26,29H,5-6,13,15H2,1-4H3,(H,31,32).
What are the key properties of [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate?
[1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate has a molecular weight of 495.02 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(2-chloro-4-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate is sourced from PubChem (CID 22147318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).