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

C34H34FN5O2 — CID 155288412

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOCC1
InChIInChI=1S/C34H34FN5O2/c1-21-25(23-18-29(35)28(32(19-23)41-3)20-39-24-11-16-42-17-12-24)6-4-7-26(21)27-8-5-9-30(22(27)2)40-34-33-31(10-13-38-34)36-14-15-37-33/h4-10,13-15,18-19,24,39H,11-12,16-17,20H2,1-3H3,(H,38,40)
InChIKeyAONFGZLLWYXGNA-UHFFFAOYSA-N
MW563.68 g/mol
LogP7.14
Rot. Bonds8

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

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 155288412) has the molecular formula C34H34FN5O2 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-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-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID155288412
Molecular FormulaC34H34FN5O2
Molecular Weight563.68 g/mol
Exact Mass563.27
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOCC1
InChIInChI=1S/C34H34FN5O2/c1-21-25(23-18-29(35)28(32(19-23)41-3)20-39-24-11-16-42-17-12-24)6-4-7-26(21)27-8-5-9-30(22(27)2)40-34-33-31(10-13-38-34)36-14-15-37-33/h4-10,13-15,18-19,24,39H,11-12,16-17,20H2,1-3H3,(H,38,40)
InChIKeyAONFGZLLWYXGNA-UHFFFAOYSA-N
XLogP7.14
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-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-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 155288412) is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-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-[(oxan-4-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-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC1CCOCC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is AONFGZLLWYXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O2/c1-21-25(23-18-29(35)28(32(19-23)41-3)20-39-24-11-16-42-17-12-24)6-4-7-26(21)27-8-5-9-30(22(27)2)40-34-33-31(10-13-38-34)36-14-15-37-33/h4-10,13-15,18-19,24,39H,11-12,16-17,20H2,1-3H3,(H,38,40).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 563.68 g/mol, XLogP of 7.14, 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-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 155288412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).