[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone

C46H44F2N8O6 — CID 123388510

IUPAC[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone
SMILESCC(O)C1CN(C(=O)c2ccc(OC(C)C3CN(C(=O)c4ccccc4-c4ccc(-c5cnc(N)cn5)c(F)c4)CCO3)cc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1
InChIInChI=1S/C46H44F2N8O6/c1-26(57)41-24-55(13-15-60-41)45(59)35-12-9-31(19-37(35)29-7-10-33(38(47)18-29)30-20-53-46(50)54-21-30)62-27(2)42-25-56(14-16-61-42)44(58)34-6-4-3-5-32(34)28-8-11-36(39(48)17-28)40-22-52-43(49)23-51-40/h3-12,17-23,26-27,41-42,57H,13-16,24-25H2,1-2H3,(H2,49,52)(H2,50,53,54)
InChIKeyUMPNEIXKQCQSOQ-UHFFFAOYSA-N
MW842.90 g/mol
LogP5.91
Rot. Bonds10

About [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone

[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone (PubChem CID 123388510) has the molecular formula C46H44F2N8O6 and a molecular weight of 842.90 g/mol. Its IUPAC name is [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone
PubChem CID123388510
Molecular FormulaC46H44F2N8O6
Molecular Weight842.90 g/mol
Exact Mass842.34
IUPAC Name[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone
SMILESCC(O)C1CN(C(=O)c2ccc(OC(C)C3CN(C(=O)c4ccccc4-c4ccc(-c5cnc(N)cn5)c(F)c4)CCO3)cc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1
InChIInChI=1S/C46H44F2N8O6/c1-26(57)41-24-55(13-15-60-41)45(59)35-12-9-31(19-37(35)29-7-10-33(38(47)18-29)30-20-53-46(50)54-21-30)62-27(2)42-25-56(14-16-61-42)44(58)34-6-4-3-5-32(34)28-8-11-36(39(48)17-28)40-22-52-43(49)23-51-40/h3-12,17-23,26-27,41-42,57H,13-16,24-25H2,1-2H3,(H2,49,52)(H2,50,53,54)
InChIKeyUMPNEIXKQCQSOQ-UHFFFAOYSA-N
XLogP5.91
TPSA192.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone?
The IUPAC name of [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone (CID 123388510) is [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone.
What is the SMILES notation for [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone?
The canonical SMILES for [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone is CC(O)C1CN(C(=O)c2ccc(OC(C)C3CN(C(=O)c4ccccc4-c4ccc(-c5cnc(N)cn5)c(F)c4)CCO3)cc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1.
What is the InChIKey of [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone?
The InChIKey is UMPNEIXKQCQSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2N8O6/c1-26(57)41-24-55(13-15-60-41)45(59)35-12-9-31(19-37(35)29-7-10-33(38(47)18-29)30-20-53-46(50)54-21-30)62-27(2)42-25-56(14-16-61-42)44(58)34-6-4-3-5-32(34)28-8-11-36(39(48)17-28)40-22-52-43(49)23-51-40/h3-12,17-23,26-27,41-42,57H,13-16,24-25H2,1-2H3,(H2,49,52)(H2,50,53,54).
What are the key properties of [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone?
[4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone has a molecular weight of 842.90 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoyl]morpholin-2-yl]ethoxy]-2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(1-hydroxyethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 123388510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).