7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one

C22H17FN4O2 — CID 129073577

IUPAC7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4ccc5cncnc54)cc(F)c3C2=O)cc1
InChIInChI=1S/C22H17FN4O2/c1-29-18-4-2-14(3-5-18)11-26-12-16-8-17(9-19(23)20(16)22(26)28)27-7-6-15-10-24-13-25-21(15)27/h2-10,13H,11-12H2,1H3
InChIKeyORGUCVURYNXPJD-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.72
Rot. Bonds4

About 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one

7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (PubChem CID 129073577) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
PubChem CID129073577
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4ccc5cncnc54)cc(F)c3C2=O)cc1
InChIInChI=1S/C22H17FN4O2/c1-29-18-4-2-14(3-5-18)11-26-12-16-8-17(9-19(23)20(16)22(26)28)27-7-6-15-10-24-13-25-21(15)27/h2-10,13H,11-12H2,1H3
InChIKeyORGUCVURYNXPJD-UHFFFAOYSA-N
XLogP3.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (CID 129073577) is 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is COc1ccc(CN2Cc3cc(-n4ccc5cncnc54)cc(F)c3C2=O)cc1.
What is the InChIKey of 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The InChIKey is ORGUCVURYNXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c1-29-18-4-2-14(3-5-18)11-26-12-16-8-17(9-19(23)20(16)22(26)28)27-7-6-15-10-24-13-25-21(15)27/h2-10,13H,11-12H2,1H3.
What are the key properties of 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one has a molecular weight of 388.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is sourced from PubChem (CID 129073577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).