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

C22H18ClN5O3 — CID 57415416

IUPAC5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)ccc2N1
InChIInChI=1S/C22H18ClN5O3/c23-16-11-14(26-22-21-18(24-12-25-22)5-6-28(21)7-8-29)1-4-19(16)31-15-2-3-17-13(9-15)10-20(30)27-17/h1-6,9,11-12,29H,7-8,10H2,(H,27,30)(H,24,25,26)
InChIKeyDSVDKYADAKKORA-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.11
Rot. Bonds6

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

5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one (PubChem CID 57415416) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
PubChem CID57415416
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)ccc2N1
InChIInChI=1S/C22H18ClN5O3/c23-16-11-14(26-22-21-18(24-12-25-22)5-6-28(21)7-8-29)1-4-19(16)31-15-2-3-17-13(9-15)10-20(30)27-17/h1-6,9,11-12,29H,7-8,10H2,(H,27,30)(H,24,25,26)
InChIKeyDSVDKYADAKKORA-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 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one (CID 57415416) is 5-[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 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one is O=C1Cc2cc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)ccc2N1.
What is the InChIKey of 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
The InChIKey is DSVDKYADAKKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-16-11-14(26-22-21-18(24-12-25-22)5-6-28(21)7-8-29)1-4-19(16)31-15-2-3-17-13(9-15)10-20(30)27-17/h1-6,9,11-12,29H,7-8,10H2,(H,27,30)(H,24,25,26).
What are the key properties of 5-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one?
5-[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 5-[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 57415416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).