7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one

C24H21F2N5O3S2 — CID 155732321

IUPAC7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
SMILESC/N=C/c1cc(-c2cc3ncc(OCC(F)F)nc3n(-c3ccc(OC(S)S)cc3)c2=O)ccc1N
InChIInChI=1S/C24H21F2N5O3S2/c1-28-10-14-8-13(2-7-18(14)27)17-9-19-22(30-21(11-29-19)33-12-20(25)26)31(23(17)32)15-3-5-16(6-4-15)34-24(35)36/h2-11,20,24,35-36H,12,27H2,1H3/b28-10+
InChIKeyYIJONDZNNRFGAU-ORBVJSQLSA-N
MW529.59 g/mol
LogP4.24
Rot. Bonds8

About 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one

7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one (PubChem CID 155732321) has the molecular formula C24H21F2N5O3S2 and a molecular weight of 529.59 g/mol. Its IUPAC name is 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
PubChem CID155732321
Molecular FormulaC24H21F2N5O3S2
Molecular Weight529.59 g/mol
Exact Mass529.11
IUPAC Name7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
SMILESC/N=C/c1cc(-c2cc3ncc(OCC(F)F)nc3n(-c3ccc(OC(S)S)cc3)c2=O)ccc1N
InChIInChI=1S/C24H21F2N5O3S2/c1-28-10-14-8-13(2-7-18(14)27)17-9-19-22(30-21(11-29-19)33-12-20(25)26)31(23(17)32)15-3-5-16(6-4-15)34-24(35)36/h2-11,20,24,35-36H,12,27H2,1H3/b28-10+
InChIKeyYIJONDZNNRFGAU-ORBVJSQLSA-N
XLogP4.24
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one?
The IUPAC name of 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one (CID 155732321) is 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one.
What is the SMILES notation for 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one?
The canonical SMILES for 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one is C/N=C/c1cc(-c2cc3ncc(OCC(F)F)nc3n(-c3ccc(OC(S)S)cc3)c2=O)ccc1N.
What is the InChIKey of 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one?
The InChIKey is YIJONDZNNRFGAU-ORBVJSQLSA-N. The full InChI is InChI=1S/C24H21F2N5O3S2/c1-28-10-14-8-13(2-7-18(14)27)17-9-19-22(30-21(11-29-19)33-12-20(25)26)31(23(17)32)15-3-5-16(6-4-15)34-24(35)36/h2-11,20,24,35-36H,12,27H2,1H3/b28-10+.
What are the key properties of 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one?
7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one has a molecular weight of 529.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one is sourced from PubChem (CID 155732321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).