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

C31H32Cl2N6O4 — CID 139430392

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C31H32Cl2N6O4/c1-31(41)16-39(17-31)15-26-30(43-3)37-24(11-35-26)22-9-5-7-20(28(22)33)19-6-4-8-21(27(19)32)23-10-34-25(29(36-23)42-2)14-38-12-18(40)13-38/h4-11,18,40-41H,12-17H2,1-3H3
InChIKeyDUITWIJAOPVIPC-UHFFFAOYSA-N
MW623.54 g/mol
LogP4.33
Rot. Bonds9

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

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (PubChem CID 139430392) has the molecular formula C31H32Cl2N6O4 and a molecular weight of 623.54 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
PubChem CID139430392
Molecular FormulaC31H32Cl2N6O4
Molecular Weight623.54 g/mol
Exact Mass622.19
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C31H32Cl2N6O4/c1-31(41)16-39(17-31)15-26-30(43-3)37-24(11-35-26)22-9-5-7-20(28(22)33)19-6-4-8-21(27(19)32)23-10-34-25(29(36-23)42-2)14-38-12-18(40)13-38/h4-11,18,40-41H,12-17H2,1-3H3
InChIKeyDUITWIJAOPVIPC-UHFFFAOYSA-N
XLogP4.33
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-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-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (CID 139430392) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)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-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The InChIKey is DUITWIJAOPVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O4/c1-31(41)16-39(17-31)15-26-30(43-3)37-24(11-35-26)22-9-5-7-20(28(22)33)19-6-4-8-21(27(19)32)23-10-34-25(29(36-23)42-2)14-38-12-18(40)13-38/h4-11,18,40-41H,12-17H2,1-3H3.
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol has a molecular weight of 623.54 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 139430392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).