3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol

C36H42Cl2N6O4 — CID 139430050

About 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol

3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol (PubChem CID 139430050) has the molecular formula C36H42Cl2N6O4 and a molecular weight of 693.68 g/mol. Its IUPAC name is 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
• PubChem CID: 139430050
• Molecular Formula: C36H42Cl2N6O4
• Molecular Weight: 693.68 g/mol
• Exact Mass: 692.26
• IUPAC Name: 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CC(C)(O)C1
• InChI: InChI=1S/C36H42Cl2N6O4/c1-35(45)11-21(12-35)15-39-17-29-33(47-3)43-27(19-41-29)25-9-5-7-23(31(25)37)24-8-6-10-26(32(24)38)28-20-42-30(34(44-28)48-4)18-40-16-22-13-36(2,46)14-22/h5-10,19-22,39-40,45-46H,11-18H2,1-4H3
• InChIKey: BICNWVNITDNIAN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 134.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol (CID 139430050) is 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CC(C)(O)C1.

What is the InChIKey of 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol?

The InChIKey is BICNWVNITDNIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N6O4/c1-35(45)11-21(12-35)15-39-17-29-33(47-3)43-27(19-41-29)25-9-5-7-23(31(25)37)24-8-6-10-26(32(24)38)28-20-42-30(34(44-28)48-4)18-40-16-22-13-36(2,46)14-22/h5-10,19-22,39-40,45-46H,11-18H2,1-4H3.

What are the key properties of 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol?

3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol has a molecular weight of 693.68 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 139430050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).