2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol

C31H30FN5O2 — CID 155379122

IUPAC2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H30FN5O2/c1-19-22(21-16-26(32)25(18-33-14-15-38)29(17-21)39-3)6-4-7-23(19)24-8-5-9-27(20(24)2)37-31-30-28(10-11-36-31)34-12-13-35-30/h4-13,16-17,33,38H,14-15,18H2,1-3H3,(H,36,37)
InChIKeyVUUKAWSLGBFYQB-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.95
Rot. Bonds9

About 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol (PubChem CID 155379122) has the molecular formula C31H30FN5O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol
PubChem CID155379122
Molecular FormulaC31H30FN5O2
Molecular Weight523.61 g/mol
Exact Mass523.24
IUPAC Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H30FN5O2/c1-19-22(21-16-26(32)25(18-33-14-15-38)29(17-21)39-3)6-4-7-23(19)24-8-5-9-27(20(24)2)37-31-30-28(10-11-36-31)34-12-13-35-30/h4-13,16-17,33,38H,14-15,18H2,1-3H3,(H,36,37)
InChIKeyVUUKAWSLGBFYQB-UHFFFAOYSA-N
XLogP5.95
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol (CID 155379122) is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol?
The InChIKey is VUUKAWSLGBFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2/c1-19-22(21-16-26(32)25(18-33-14-15-38)29(17-21)39-3)6-4-7-23(19)24-8-5-9-27(20(24)2)37-31-30-28(10-11-36-31)34-12-13-35-30/h4-13,16-17,33,38H,14-15,18H2,1-3H3,(H,36,37).
What are the key properties of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol?
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol has a molecular weight of 523.61 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 155379122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).