4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one

C22H18ClN5O3 — CID 57415418

IUPAC4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21
InChIInChI=1S/C22H18ClN5O3/c23-16-10-13(27-21-20-17(25-12-26-21)6-7-28(20)8-9-29)4-5-19(16)31-18-3-1-2-14-15(18)11-24-22(14)30/h1-7,10,12,29H,8-9,11H2,(H,24,30)(H,25,26,27)
InChIKeyLXVWRCNPCFIKGD-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.86
Rot. Bonds6

About 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one

4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one (PubChem CID 57415418) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
PubChem CID57415418
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21
InChIInChI=1S/C22H18ClN5O3/c23-16-10-13(27-21-20-17(25-12-26-21)6-7-28(20)8-9-29)4-5-19(16)31-18-3-1-2-14-15(18)11-24-22(14)30/h1-7,10,12,29H,8-9,11H2,(H,24,30)(H,25,26,27)
InChIKeyLXVWRCNPCFIKGD-UHFFFAOYSA-N
XLogP3.86
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one (CID 57415418) is 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21.
What is the InChIKey of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is LXVWRCNPCFIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-16-10-13(27-21-20-17(25-12-26-21)6-7-28(20)8-9-29)4-5-19(16)31-18-3-1-2-14-15(18)11-24-22(14)30/h1-7,10,12,29H,8-9,11H2,(H,24,30)(H,25,26,27).
What are the key properties of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 435.87 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 57415418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).