6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one

C22H18ClN5O3 — CID 57415414

IUPAC6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc21
InChIInChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27)
InChIKeySXHXSFDRRRWGRB-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.86
Rot. Bonds6

About 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one

6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one (PubChem CID 57415414) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
PubChem CID57415414
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc21
InChIInChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27)
InChIKeySXHXSFDRRRWGRB-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 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one (CID 57415414) is 6-[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 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc21.
What is the InChIKey of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is SXHXSFDRRRWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27).
What are the key properties of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one?
6-[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 6-[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 57415414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).