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

C36H38Cl2N6O4 — CID 139429507

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)(C6CC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)(C2CC2)C1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-33-29(15-43-17-35(45,18-43)21-9-10-21)39-13-27(41-33)25-7-3-5-23(31(25)37)24-6-4-8-26(32(24)38)28-14-40-30(34(42-28)48-2)16-44-19-36(46,20-44)22-11-12-22/h3-8,13-14,21-22,45-46H,9-12,15-20H2,1-2H3
InChIKeyMBJHWFWXRPKVHM-UHFFFAOYSA-N
MW689.64 g/mol
LogP5.51
Rot. Bonds11

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

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol (PubChem CID 139429507) has the molecular formula C36H38Cl2N6O4 and a molecular weight of 689.64 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol
PubChem CID139429507
Molecular FormulaC36H38Cl2N6O4
Molecular Weight689.64 g/mol
Exact Mass688.23
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)(C6CC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)(C2CC2)C1
InChIInChI=1S/C36H38Cl2N6O4/c1-47-33-29(15-43-17-35(45,18-43)21-9-10-21)39-13-27(41-33)25-7-3-5-23(31(25)37)24-6-4-8-26(32(24)38)28-14-40-30(34(42-28)48-2)16-44-19-36(46,20-44)22-11-12-22/h3-8,13-14,21-22,45-46H,9-12,15-20H2,1-2H3
InChIKeyMBJHWFWXRPKVHM-UHFFFAOYSA-N
XLogP5.51
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol with MolForge

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Related Compounds

US10710986, Example 3
CID 139429398
US10710986, Example 5
CID 139429400
US10710986, Example 399
CID 139429860
US10710986, Example 2
CID 139429987
US10710986, Example 118
CID 139430059
US10710986, Example 239
CID 139430378
US10710986, Example 4
CID 139457821
US10710986, Example 82
CID 139416274
US10710986, Example 93
CID 139429379
US10710986, Example 579
CID 139429389
US10710986, Example 385
CID 139429409
US10710986, Example 386
CID 139429410

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol (CID 139429507) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)(C6CC6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)(C2CC2)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol?
The InChIKey is MBJHWFWXRPKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O4/c1-47-33-29(15-43-17-35(45,18-43)21-9-10-21)39-13-27(41-33)25-7-3-5-23(31(25)37)24-6-4-8-26(32(24)38)28-14-40-30(34(42-28)48-2)16-44-19-36(46,20-44)22-11-12-22/h3-8,13-14,21-22,45-46H,9-12,15-20H2,1-2H3.
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol has a molecular weight of 689.64 g/mol, XLogP of 5.51, 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-cyclopropyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-cyclopropylazetidin-3-ol is sourced from PubChem (CID 139429507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).