N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

C33H30FN7O — CID 155379525

About N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine

N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 155379525) has the molecular formula C33H30FN7O and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
• PubChem CID: 155379525
• Molecular Formula: C33H30FN7O
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.25
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
• SMILES: COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCc1ccn[nH]1
• InChI: InChI=1S/C33H30FN7O/c1-20-24(22-16-28(34)27(31(17-22)42-3)19-35-18-23-10-13-39-41-23)6-4-7-25(20)26-8-5-9-29(21(26)2)40-33-32-30(11-12-38-33)36-14-15-37-32/h4-17,35H,18-19H2,1-3H3,(H,38,40)(H,39,41)
• InChIKey: JXQBGKSIJSCZJZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)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-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 155379525) is N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)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-[(1H-pyrazol-5-ylmethylamino)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-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCc1ccn[nH]1.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?

The InChIKey is JXQBGKSIJSCZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O/c1-20-24(22-16-28(34)27(31(17-22)42-3)19-35-18-23-10-13-39-41-23)6-4-7-25(20)26-8-5-9-29(21(26)2)40-33-32-30(11-12-38-33)36-14-15-37-32/h4-17,35H,18-19H2,1-3H3,(H,38,40)(H,39,41).

What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?

N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 559.65 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 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-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 155379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).