1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol

C32H30FN5O2 — CID 155379296

IUPAC1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(O)C1
InChIInChI=1S/C32H30FN5O2/c1-19-23(21-14-27(33)26(30(15-21)40-3)18-38-16-22(39)17-38)6-4-7-24(19)25-8-5-9-28(20(25)2)37-32-31-29(10-11-36-32)34-12-13-35-31/h4-15,22,39H,16-18H2,1-3H3,(H,36,37)
InChIKeyYSPHDXNTLHWRLT-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.04
Rot. Bonds7

About 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol

1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol (PubChem CID 155379296) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol
PubChem CID155379296
Molecular FormulaC32H30FN5O2
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Name1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(O)C1
InChIInChI=1S/C32H30FN5O2/c1-19-23(21-14-27(33)26(30(15-21)40-3)18-38-16-22(39)17-38)6-4-7-24(19)25-8-5-9-28(20(25)2)37-32-31-29(10-11-36-32)34-12-13-35-31/h4-15,22,39H,16-18H2,1-3H3,(H,36,37)
InChIKeyYSPHDXNTLHWRLT-UHFFFAOYSA-N
XLogP6.04
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol (CID 155379296) is 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN1CC(O)C1.
What is the InChIKey of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol?
The InChIKey is YSPHDXNTLHWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-19-23(21-14-27(33)26(30(15-21)40-3)18-38-16-22(39)17-38)6-4-7-24(19)25-8-5-9-28(20(25)2)37-32-31-29(10-11-36-32)34-12-13-35-31/h4-15,22,39H,16-18H2,1-3H3,(H,36,37).
What are the key properties of 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol?
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol has a molecular weight of 535.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methyl]azetidin-3-ol is sourced from PubChem (CID 155379296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).