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

C34H38Cl2N6O4 — CID 139430382

IUPAC[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(CO)C1
InChIInChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3
InChIKeyPJUSWZCISAHWCU-UHFFFAOYSA-N
MW665.62 g/mol
LogP5.22
Rot. Bonds11

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

[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol (PubChem CID 139430382) has the molecular formula C34H38Cl2N6O4 and a molecular weight of 665.62 g/mol. Its IUPAC name is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol
PubChem CID139430382
Molecular FormulaC34H38Cl2N6O4
Molecular Weight665.62 g/mol
Exact Mass664.23
IUPAC Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(CO)C1
InChIInChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3
InChIKeyPJUSWZCISAHWCU-UHFFFAOYSA-N
XLogP5.22
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol 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-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol?
The IUPAC name of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol (CID 139430382) is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol.
What is the SMILES notation for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol?
The canonical SMILES for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(CO)C1.
What is the InChIKey of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol?
The InChIKey is PJUSWZCISAHWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3.
What are the key properties of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol?
[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol has a molecular weight of 665.62 g/mol, XLogP of 5.22, 11 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-(hydroxymethyl)-3-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-yl]methanol is sourced from PubChem (CID 139430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).