4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol

C29H31ClFN5O4 — CID 147374111

About 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol

4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol (PubChem CID 147374111) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol
• PubChem CID: 147374111
• Molecular Formula: C29H31ClFN5O4
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CCCCO)c(OC)n4)c3Cl)c2F)cnc1CNCCO
• InChI: InChI=1S/C29H31ClFN5O4/c1-39-28-22(11-3-4-13-37)33-16-23(35-28)20-9-5-7-18(26(20)30)19-8-6-10-21(27(19)31)24-17-34-25(15-32-12-14-38)29(36-24)40-2/h5-10,16-17,32,37-38H,3-4,11-15H2,1-2H3
• InChIKey: DJRHUFSCFOLTGQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol?

The IUPAC name of 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol (CID 147374111) is 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol.

What is the SMILES notation for 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol?

The canonical SMILES for 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CCCCO)c(OC)n4)c3Cl)c2F)cnc1CNCCO.

What is the InChIKey of 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol?

The InChIKey is DJRHUFSCFOLTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c1-39-28-22(11-3-4-13-37)33-16-23(35-28)20-9-5-7-18(26(20)30)19-8-6-10-21(27(19)31)24-17-34-25(15-32-12-14-38)29(36-24)40-2/h5-10,16-17,32,37-38H,3-4,11-15H2,1-2H3.

What are the key properties of 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol?

4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol has a molecular weight of 568.05 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-chloro-3-[2-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]butan-1-ol is sourced from PubChem (CID 147374111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).