[3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol

C35H39Cl2N5O4 — CID 159119544

About [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol

[3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol (PubChem CID 159119544) has the molecular formula C35H39Cl2N5O4 and a molecular weight of 664.63 g/mol. Its IUPAC name is [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol
• PubChem CID: 159119544
• Molecular Formula: C35H39Cl2N5O4
• Molecular Weight: 664.63 g/mol
• Exact Mass: 663.24
• IUPAC Name: [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CCC1CC(CO)C1
• InChI: InChI=1S/C35H39Cl2N5O4/c1-45-34-28(10-9-20-11-21(12-20)18-43)39-15-29(41-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)30-16-40-31(35(42-30)46-2)17-38-23-13-22(14-23)19-44/h3-8,15-16,20-23,38,43-44H,9-14,17-19H2,1-2H3
• InChIKey: KFMZURAYDLNDJZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol?

The IUPAC name of [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol (CID 159119544) is [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol.

What is the SMILES notation for [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol?

The canonical SMILES for [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CCC1CC(CO)C1.

What is the InChIKey of [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol?

The InChIKey is KFMZURAYDLNDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O4/c1-45-34-28(10-9-20-11-21(12-20)18-43)39-15-29(41-34)26-7-3-5-24(32(26)36)25-6-4-8-27(33(25)37)30-16-40-31(35(42-30)46-2)17-38-23-13-22(14-23)19-44/h3-8,15-16,20-23,38,43-44H,9-14,17-19H2,1-2H3.

What are the key properties of [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol?

[3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol has a molecular weight of 664.63 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol is sourced from PubChem (CID 159119544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).