3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol

C28H25FN6O3 — CID 118103129

IUPAC3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4cc(C5CC(O)C5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-16-31-11-17(12-32-16)14-37-23-8-19(29)9-24(10-23)38-22-4-2-20(3-5-22)35-13-25(18-6-21(36)7-18)26-27(35)28(30)34-15-33-26/h2-5,8-13,15,18,21,36H,6-7,14H2,1H3,(H2,30,33,34)
InChIKeyXEJOIKIPLQCTMS-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.85
Rot. Bonds7

About 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol

3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol (PubChem CID 118103129) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol
PubChem CID118103129
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4cc(C5CC(O)C5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-16-31-11-17(12-32-16)14-37-23-8-19(29)9-24(10-23)38-22-4-2-20(3-5-22)35-13-25(18-6-21(36)7-18)26-27(35)28(30)34-15-33-26/h2-5,8-13,15,18,21,36H,6-7,14H2,1H3,(H2,30,33,34)
InChIKeyXEJOIKIPLQCTMS-UHFFFAOYSA-N
XLogP4.85
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol (CID 118103129) is 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-n4cc(C5CC(O)C5)c5ncnc(N)c54)cc3)c2)cn1.
What is the InChIKey of 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol?
The InChIKey is XEJOIKIPLQCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-16-31-11-17(12-32-16)14-37-23-8-19(29)9-24(10-23)38-22-4-2-20(3-5-22)35-13-25(18-6-21(36)7-18)26-27(35)28(30)34-15-33-26/h2-5,8-13,15,18,21,36H,6-7,14H2,1H3,(H2,30,33,34).
What are the key properties of 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol?
3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol has a molecular weight of 512.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclobutan-1-ol is sourced from PubChem (CID 118103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).