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

C22H18ClN5O3 — CID 57415417

IUPAC6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc2N1
InChIInChI=1S/C22H18ClN5O3/c23-16-10-14(26-22-21-17(24-12-25-22)5-6-28(21)7-8-29)2-4-19(16)31-15-3-1-13-9-20(30)27-18(13)11-15/h1-6,10-12,29H,7-9H2,(H,27,30)(H,24,25,26)
InChIKeyIKXDZCIRCQRTQF-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.11
Rot. Bonds6

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

6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one (PubChem CID 57415417) 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]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
PubChem CID57415417
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]-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc2N1
InChIInChI=1S/C22H18ClN5O3/c23-16-10-14(26-22-21-17(24-12-25-22)5-6-28(21)7-8-29)2-4-19(16)31-15-3-1-13-9-20(30)27-18(13)11-15/h1-6,10-12,29H,7-9H2,(H,27,30)(H,24,25,26)
InChIKeyIKXDZCIRCQRTQF-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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]-1,3-dihydroindol-2-one?
The IUPAC name of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one (CID 57415417) is 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one is O=C1Cc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc2N1.
What is the InChIKey of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
The InChIKey is IKXDZCIRCQRTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-16-10-14(26-22-21-17(24-12-25-22)5-6-28(21)7-8-29)2-4-19(16)31-15-3-1-13-9-20(30)27-18(13)11-15/h1-6,10-12,29H,7-9H2,(H,27,30)(H,24,25,26).
What are the key properties of 6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
6-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one has a molecular weight of 435.87 g/mol, XLogP of 4.11, 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]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57415417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).