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

C32H34Cl2N6O2 — CID 139416274

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol
SMILESCCc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(CC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H34Cl2N6O2/c1-3-25-29(17-39-13-19(41)14-39)35-11-27(37-25)23-9-5-7-21(31(23)33)22-8-6-10-24(32(22)34)28-12-36-30(26(4-2)38-28)18-40-15-20(42)16-40/h5-12,19-20,41-42H,3-4,13-18H2,1-2H3
InChIKeyCEKBBAOQXHSURH-UHFFFAOYSA-N
MW605.57 g/mol
LogP5.05
Rot. Bonds9

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

1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139416274) has the molecular formula C32H34Cl2N6O2 and a molecular weight of 605.57 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139416274
Molecular FormulaC32H34Cl2N6O2
Molecular Weight605.57 g/mol
Exact Mass604.21
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol
SMILESCCc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(CC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H34Cl2N6O2/c1-3-25-29(17-39-13-19(41)14-39)35-11-27(37-25)23-9-5-7-21(31(23)33)22-8-6-10-24(32(22)34)28-12-36-30(26(4-2)38-28)18-40-15-20(42)16-40/h5-12,19-20,41-42H,3-4,13-18H2,1-2H3
InChIKeyCEKBBAOQXHSURH-UHFFFAOYSA-N
XLogP5.05
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-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-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol (CID 139416274) is 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol is CCc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(CC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is CEKBBAOQXHSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O2/c1-3-25-29(17-39-13-19(41)14-39)35-11-27(37-25)23-9-5-7-21(31(23)33)22-8-6-10-24(32(22)34)28-12-36-30(26(4-2)38-28)18-40-15-20(42)16-40/h5-12,19-20,41-42H,3-4,13-18H2,1-2H3.
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 605.57 g/mol, XLogP of 5.05, 9 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-[6-ethyl-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-ethylpyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139416274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).