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

C32H32FN5O — CID 155288653

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC(C)C
InChIInChI=1S/C32H32FN5O/c1-19(2)37-18-26-27(33)16-22(17-30(26)39-5)23-8-6-9-24(20(23)3)25-10-7-11-28(21(25)4)38-32-31-29(12-13-36-32)34-14-15-35-31/h6-17,19,37H,18H2,1-5H3,(H,36,38)
InChIKeySSKKBKPHZNMDBQ-UHFFFAOYSA-N
MW521.64 g/mol
LogP7.36
Rot. Bonds8

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

N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 155288653) has the molecular formula C32H32FN5O and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-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-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
PubChem CID155288653
Molecular FormulaC32H32FN5O
Molecular Weight521.64 g/mol
Exact Mass521.26
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC(C)C
InChIInChI=1S/C32H32FN5O/c1-19(2)37-18-26-27(33)16-22(17-30(26)39-5)23-8-6-9-24(20(23)3)25-10-7-11-28(21(25)4)38-32-31-29(12-13-36-32)34-14-15-35-31/h6-17,19,37H,18H2,1-5H3,(H,36,38)
InChIKeySSKKBKPHZNMDBQ-UHFFFAOYSA-N
XLogP7.36
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-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-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine (CID 155288653) is N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-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-[(propan-2-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-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC(C)C.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is SSKKBKPHZNMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O/c1-19(2)37-18-26-27(33)16-22(17-30(26)39-5)23-8-6-9-24(20(23)3)25-10-7-11-28(21(25)4)38-32-31-29(12-13-36-32)34-14-15-35-31/h6-17,19,37H,18H2,1-5H3,(H,36,38).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine?
N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 521.64 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 155288653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).