2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol

C25H26Cl2N4O2 — CID 167219844

IUPAC2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCNc1cccc(-c2cccc(-c3cnc(CN4CC5(CC(O)C5)C4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C25H26Cl2N4O2/c1-28-19-8-4-6-17(23(19)27)16-5-3-7-18(22(16)26)20-11-29-21(24(30-20)33-2)12-31-13-25(14-31)9-15(32)10-25/h3-8,11,15,28,32H,9-10,12-14H2,1-2H3
InChIKeyJXNYYJHREPBIFT-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.12
Rot. Bonds6

About 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol

2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 167219844) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID167219844
Molecular FormulaC25H26Cl2N4O2
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol
SMILESCNc1cccc(-c2cccc(-c3cnc(CN4CC5(CC(O)C5)C4)c(OC)n3)c2Cl)c1Cl
InChIInChI=1S/C25H26Cl2N4O2/c1-28-19-8-4-6-17(23(19)27)16-5-3-7-18(22(16)26)20-11-29-21(24(30-20)33-2)12-31-13-25(14-31)9-15(32)10-25/h3-8,11,15,28,32H,9-10,12-14H2,1-2H3
InChIKeyJXNYYJHREPBIFT-UHFFFAOYSA-N
XLogP5.12
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol with MolForge

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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
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
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
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
1-[6-[[6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 139457770
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
2-[2-chloro-3-[2-chloro-3-[5-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167643190
1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 166809131
[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
CID 167374330
N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
CID 139429523
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of 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) is 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol is CNc1cccc(-c2cccc(-c3cnc(CN4CC5(CC(O)C5)C4)c(OC)n3)c2Cl)c1Cl.
What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is JXNYYJHREPBIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2/c1-28-19-8-4-6-17(23(19)27)16-5-3-7-18(22(16)26)20-11-29-21(24(30-20)33-2)12-31-13-25(14-31)9-15(32)10-25/h3-8,11,15,28,32H,9-10,12-14H2,1-2H3.
What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol?
2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 485.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 167219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).