2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol

C28H30ClFN6O4 — CID 139429400

IUPAC2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3Cl)c2F)cnc1CNCCO
InChIInChI=1S/C28H30ClFN6O4/c1-39-27-23(13-31-9-11-37)33-15-21(35-27)19-7-3-5-17(25(19)29)18-6-4-8-20(26(18)30)22-16-34-24(14-32-10-12-38)28(36-22)40-2/h3-8,15-16,31-32,37-38H,9-14H2,1-2H3
InChIKeyJBIICCVIBWBOHS-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.24
Rot. Bonds13

About 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol

2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol (PubChem CID 139429400) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol
PubChem CID139429400
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Name2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3Cl)c2F)cnc1CNCCO
InChIInChI=1S/C28H30ClFN6O4/c1-39-27-23(13-31-9-11-37)33-15-21(35-27)19-7-3-5-17(25(19)29)18-6-4-8-20(26(18)30)22-16-34-24(14-32-10-12-38)28(36-22)40-2/h3-8,15-16,31-32,37-38H,9-14H2,1-2H3
InChIKeyJBIICCVIBWBOHS-UHFFFAOYSA-N
XLogP3.24
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol with MolForge

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Related Compounds

Evixapodlin
CID 139415912
US10710986, Example 398
CID 139416251
US10710986, Example 6
CID 139429397
US10710986, Example 3
CID 139429398
US10710986, Example 47
CID 139429432
US10710986, Example 278
CID 139429484
US10710986, Example 279
CID 139429485
US10710986, Example 280
CID 139429490
US10710986, Example 277
CID 139429491
US10710986, Example 283
CID 139429493
US10710986, Example 397
CID 139429808
US10710986, Example 399
CID 139429860

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol (CID 139429400) is 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCCO)c(OC)n4)c3Cl)c2F)cnc1CNCCO.
What is the InChIKey of 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol?
The InChIKey is JBIICCVIBWBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-39-27-23(13-31-9-11-37)33-15-21(35-27)19-7-3-5-17(25(19)29)18-6-4-8-20(26(18)30)22-16-34-24(14-32-10-12-38)28(36-22)40-2/h3-8,15-16,31-32,37-38H,9-14H2,1-2H3.
What are the key properties of 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol?
2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol has a molecular weight of 569.04 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methylamino]ethanol is sourced from PubChem (CID 139429400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).