4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol

C22H18ClN5O3 — CID 91278284

IUPAC4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5c(O)[nH]cc45)c(Cl)c3)c21
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/h1-7,10-12,24,29-30H,8-9H2,(H,25,26,27)
InChIKeyJDQFRKNEEUSDBK-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.80
Rot. Bonds6

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

4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol (PubChem CID 91278284) 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]-2H-isoindol-1-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
PubChem CID91278284
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]-2H-isoindol-1-ol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5c(O)[nH]cc45)c(Cl)c3)c21
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/h1-7,10-12,24,29-30H,8-9H2,(H,25,26,27)
InChIKeyJDQFRKNEEUSDBK-UHFFFAOYSA-N
XLogP4.80
TPSA108.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
CID 68660878
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 59453270
5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68660856
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
CID 90985319
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139661
(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
CID 59139731
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
CID 68660747
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
CID 59139695

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]-2H-isoindol-1-ol?
The IUPAC name of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol (CID 91278284) is 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol.
What is the SMILES notation for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol?
The canonical SMILES for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol is OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5c(O)[nH]cc45)c(Cl)c3)c21.
What is the InChIKey of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol?
The InChIKey is JDQFRKNEEUSDBK-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/h1-7,10-12,24,29-30H,8-9H2,(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]-2H-isoindol-1-ol?
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol has a molecular weight of 435.87 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 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]-2H-isoindol-1-ol is sourced from PubChem (CID 91278284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).