7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C23H21F2N3O3 — CID 138556010

IUPAC7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cc(F)cc(F)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21F2N3O3/c1-23(2,30)7-8-31-18-5-3-14(4-6-18)19-12-28(17-10-15(24)9-16(25)11-17)21-20(19)22(29)27-13-26-21/h3-6,9-13,30H,7-8H2,1-2H3,(H,26,27,29)
InChIKeyIYDRQMIGIZPBPJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.20
Rot. Bonds6

About 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138556010) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138556010
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cc(F)cc(F)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21F2N3O3/c1-23(2,30)7-8-31-18-5-3-14(4-6-18)19-12-28(17-10-15(24)9-16(25)11-17)21-20(19)22(29)27-13-26-21/h3-6,9-13,30H,7-8H2,1-2H3,(H,26,27,29)
InChIKeyIYDRQMIGIZPBPJ-UHFFFAOYSA-N
XLogP4.20
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138556010) is 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(O)CCOc1ccc(-c2cn(-c3cc(F)cc(F)c3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IYDRQMIGIZPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-23(2,30)7-8-31-18-5-3-14(4-6-18)19-12-28(17-10-15(24)9-16(25)11-17)21-20(19)22(29)27-13-26-21/h3-6,9-13,30H,7-8H2,1-2H3,(H,26,27,29).
What are the key properties of 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138556010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).