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

C32H36Cl2N8O2 — CID 139429420

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol
SMILESCCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NCC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H36Cl2N8O2/c1-3-35-31-27(17-41-13-19(43)14-41)37-11-25(39-31)23-9-5-7-21(29(23)33)22-8-6-10-24(30(22)34)26-12-38-28(32(40-26)36-4-2)18-42-15-20(44)16-42/h5-12,19-20,43-44H,3-4,13-18H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyORELQKOGFNNVRM-UHFFFAOYSA-N
MW635.60 g/mol
LogP4.79
Rot. Bonds11

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

1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139429420) has the molecular formula C32H36Cl2N8O2 and a molecular weight of 635.60 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139429420
Molecular FormulaC32H36Cl2N8O2
Molecular Weight635.60 g/mol
Exact Mass634.23
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol
SMILESCCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NCC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C32H36Cl2N8O2/c1-3-35-31-27(17-41-13-19(43)14-41)37-11-25(39-31)23-9-5-7-21(29(23)33)22-8-6-10-24(30(22)34)26-12-38-28(32(40-26)36-4-2)18-42-15-20(44)16-42/h5-12,19-20,43-44H,3-4,13-18H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyORELQKOGFNNVRM-UHFFFAOYSA-N
XLogP4.79
TPSA122.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.60
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-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-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol (CID 139429420) is 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol is CCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NCC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is ORELQKOGFNNVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N8O2/c1-3-35-31-27(17-41-13-19(43)14-41)37-11-25(39-31)23-9-5-7-21(29(23)33)22-8-6-10-24(30(22)34)26-12-38-28(32(40-26)36-4-2)18-42-15-20(44)16-42/h5-12,19-20,43-44H,3-4,13-18H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 635.60 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 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-[6-(ethylamino)-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-(ethylamino)pyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139429420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).