2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one

C37H30N8O3 — CID 151413919

IUPAC2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1
InChIInChI=1S/C37H30N8O3/c1-21(23-7-3-9-25(15-23)29-19-42-36(38)31(44-29)34(47)27-11-5-13-40-17-27)33(46)22(2)24-8-4-10-26(16-24)30-20-43-37(39)32(45-30)35(48)28-12-6-14-41-18-28/h3-22H,1-2H3,(H2,38,42)(H2,39,43)
InChIKeyOZCFZZAOALYOLJ-UHFFFAOYSA-N
MW634.70 g/mol
LogP5.49
Rot. Bonds10

About 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one

2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one (PubChem CID 151413919) has the molecular formula C37H30N8O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one
PubChem CID151413919
Molecular FormulaC37H30N8O3
Molecular Weight634.70 g/mol
Exact Mass634.24
IUPAC Name2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1
InChIInChI=1S/C37H30N8O3/c1-21(23-7-3-9-25(15-23)29-19-42-36(38)31(44-29)34(47)27-11-5-13-40-17-27)33(46)22(2)24-8-4-10-26(16-24)30-20-43-37(39)32(45-30)35(48)28-12-6-14-41-18-28/h3-22H,1-2H3,(H2,38,42)(H2,39,43)
InChIKeyOZCFZZAOALYOLJ-UHFFFAOYSA-N
XLogP5.49
TPSA180.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one (CID 151413919) is 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one is CC(C(=O)C(C)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1.
What is the InChIKey of 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one?
The InChIKey is OZCFZZAOALYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N8O3/c1-21(23-7-3-9-25(15-23)29-19-42-36(38)31(44-29)34(47)27-11-5-13-40-17-27)33(46)22(2)24-8-4-10-26(16-24)30-20-43-37(39)32(45-30)35(48)28-12-6-14-41-18-28/h3-22H,1-2H3,(H2,38,42)(H2,39,43).
What are the key properties of 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one?
2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one has a molecular weight of 634.70 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]phenyl]pentan-3-one is sourced from PubChem (CID 151413919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).