1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol

C30H30Cl2N6O2 — CID 139429379

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol
SMILESCc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(C)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H30Cl2N6O2/c1-17-27(15-37-11-19(39)12-37)33-9-25(35-17)23-7-3-5-21(29(23)31)22-6-4-8-24(30(22)32)26-10-34-28(18(2)36-26)16-38-13-20(40)14-38/h3-10,19-20,39-40H,11-16H2,1-2H3
InChIKeySYDQYZJDTWNMQR-UHFFFAOYSA-N
MW577.52 g/mol
LogP4.54
Rot. Bonds7

About 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139429379) has the molecular formula C30H30Cl2N6O2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139429379
Molecular FormulaC30H30Cl2N6O2
Molecular Weight577.52 g/mol
Exact Mass576.18
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol
SMILESCc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(C)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H30Cl2N6O2/c1-17-27(15-37-11-19(39)12-37)33-9-25(35-17)23-7-3-5-21(29(23)31)22-6-4-8-24(30(22)32)26-10-34-28(18(2)36-26)16-38-13-20(40)14-38/h3-10,19-20,39-40H,11-16H2,1-2H3
InChIKeySYDQYZJDTWNMQR-UHFFFAOYSA-N
XLogP4.54
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol (CID 139429379) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol is Cc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(C)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is SYDQYZJDTWNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O2/c1-17-27(15-37-11-19(39)12-37)33-9-25(35-17)23-7-3-5-21(29(23)31)22-6-4-8-24(30(22)32)26-10-34-28(18(2)36-26)16-38-13-20(40)14-38/h3-10,19-20,39-40H,11-16H2,1-2H3.
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 577.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methylpyrazin-2-yl]phenyl]phenyl]-3-methylpyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139429379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).