N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

C33H32FN5O2 — CID 155379231

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOC1
InChIInChI=1S/C33H32FN5O2/c1-20-24(22-16-28(34)27(31(17-22)40-3)18-38-23-11-15-41-19-23)6-4-7-25(20)26-8-5-9-29(21(26)2)39-33-32-30(10-12-37-33)35-13-14-36-32/h4-10,12-14,16-17,23,38H,11,15,18-19H2,1-3H3,(H,37,39)
InChIKeyKLEDMLVTJLAAOO-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.75
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 155379231) has the molecular formula C33H32FN5O2 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID155379231
Molecular FormulaC33H32FN5O2
Molecular Weight549.65 g/mol
Exact Mass549.25
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOC1
InChIInChI=1S/C33H32FN5O2/c1-20-24(22-16-28(34)27(31(17-22)40-3)18-38-23-11-15-41-19-23)6-4-7-25(20)26-8-5-9-29(21(26)2)39-33-32-30(10-12-37-33)35-13-14-36-32/h4-10,12-14,16-17,23,38H,11,15,18-19H2,1-3H3,(H,37,39)
InChIKeyKLEDMLVTJLAAOO-UHFFFAOYSA-N
XLogP6.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine 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 N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 155379231) is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is KLEDMLVTJLAAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2/c1-20-24(22-16-28(34)27(31(17-22)40-3)18-38-23-11-15-41-19-23)6-4-7-25(20)26-8-5-9-29(21(26)2)39-33-32-30(10-12-37-33)35-13-14-36-32/h4-10,12-14,16-17,23,38H,11,15,18-19H2,1-3H3,(H,37,39).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 549.65 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 155379231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).