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

C22H17BrN4O2 — CID 129073527

IUPAC5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4cc(Br)c5cncnc54)ccc3C2=O)cc1
InChIInChI=1S/C22H17BrN4O2/c1-29-17-5-2-14(3-6-17)10-26-11-15-8-16(4-7-18(15)22(26)28)27-12-20(23)19-9-24-13-25-21(19)27/h2-9,12-13H,10-11H2,1H3
InChIKeyRXJXAUUMROAHQN-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.35
Rot. Bonds4

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

5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 129073527) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID129073527
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC Name5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4cc(Br)c5cncnc54)ccc3C2=O)cc1
InChIInChI=1S/C22H17BrN4O2/c1-29-17-5-2-14(3-6-17)10-26-11-15-8-16(4-7-18(15)22(26)28)27-12-20(23)19-9-24-13-25-21(19)27/h2-9,12-13H,10-11H2,1H3
InChIKeyRXJXAUUMROAHQN-UHFFFAOYSA-N
XLogP4.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 129073527) is 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2Cc3cc(-n4cc(Br)c5cncnc54)ccc3C2=O)cc1.
What is the InChIKey of 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is RXJXAUUMROAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c1-29-17-5-2-14(3-6-17)10-26-11-15-8-16(4-7-18(15)22(26)28)27-12-20(23)19-9-24-13-25-21(19)27/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 449.31 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 129073527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).