1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol

C25H26ClN3O2 — CID 166809131

IUPAC1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CN1CC(C)(O)C1
InChIInChI=1S/C25H26ClN3O2/c1-25(30)14-29(15-25)13-22-24(31-2)28-21(12-27-22)20-11-5-10-19(23(20)26)18-9-4-7-16-6-3-8-17(16)18/h4-5,7,9-12,30H,3,6,8,13-15H2,1-2H3
InChIKeyAHBBTIATXRWNSH-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.53
Rot. Bonds5

About 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol

1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (PubChem CID 166809131) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
PubChem CID166809131
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CN1CC(C)(O)C1
InChIInChI=1S/C25H26ClN3O2/c1-25(30)14-29(15-25)13-22-24(31-2)28-21(12-27-22)20-11-5-10-19(23(20)26)18-9-4-7-16-6-3-8-17(16)18/h4-5,7,9-12,30H,3,6,8,13-15H2,1-2H3
InChIKeyAHBBTIATXRWNSH-UHFFFAOYSA-N
XLogP4.53
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
1-[[6-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol
CID 166809144
2-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 139429450
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
CID 139429506
6-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptane
CID 170227895
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009
2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
CID 167219844
3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
CID 139430050
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
1-[4-[[5-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-fluorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-1-yl]ethanone
CID 139429396
methyl N-[1-[2-chloro-3-[2-chloro-3-[5-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]ethenyl]-3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-methyliminopropanimidate
CID 170231749

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (CID 166809131) is 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is COc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CN1CC(C)(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The InChIKey is AHBBTIATXRWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-25(30)14-29(15-25)13-22-24(31-2)28-21(12-27-22)20-11-5-10-19(23(20)26)18-9-4-7-16-6-3-8-17(16)18/h4-5,7,9-12,30H,3,6,8,13-15H2,1-2H3.
What are the key properties of 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol has a molecular weight of 435.96 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 166809131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).