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

C32H34Cl2N6O4 — CID 139430379

IUPAC[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C32H34Cl2N6O4/c1-43-31-27(15-39-11-19(12-39)17-41)35-9-25(37-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-10-36-28(32(38-26)44-2)16-40-13-20(14-40)18-42/h3-10,19-20,41-42H,11-18H2,1-2H3
InChIKeyCQQOSXUZXCURSH-UHFFFAOYSA-N
MW637.57 g/mol
LogP4.44
Rot. Bonds11

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

[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol (PubChem CID 139430379) has the molecular formula C32H34Cl2N6O4 and a molecular weight of 637.57 g/mol. Its IUPAC name is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
PubChem CID139430379
Molecular FormulaC32H34Cl2N6O4
Molecular Weight637.57 g/mol
Exact Mass636.20
IUPAC Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C32H34Cl2N6O4/c1-43-31-27(15-39-11-19(12-39)17-41)35-9-25(37-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-10-36-28(32(38-26)44-2)16-40-13-20(14-40)18-42/h3-10,19-20,41-42H,11-18H2,1-2H3
InChIKeyCQQOSXUZXCURSH-UHFFFAOYSA-N
XLogP4.44
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-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)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The IUPAC name of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol (CID 139430379) is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The canonical SMILES for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(CO)C1.
What is the InChIKey of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The InChIKey is CQQOSXUZXCURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O4/c1-43-31-27(15-39-11-19(12-39)17-41)35-9-25(37-31)23-7-3-5-21(29(23)33)22-6-4-8-24(30(22)34)26-10-36-28(32(38-26)44-2)16-40-13-20(14-40)18-42/h3-10,19-20,41-42H,11-18H2,1-2H3.
What are the key properties of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol has a molecular weight of 637.57 g/mol, XLogP of 4.44, 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)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol is sourced from PubChem (CID 139430379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).