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

C26H24ClN5O3 — CID 68660878

IUPAC4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
SMILESO=C1Cc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc2N1CC1CC1
InChIInChI=1S/C26H24ClN5O3/c27-19-12-17(30-26-25-20(28-15-29-26)8-9-31(25)10-11-33)6-7-23(19)35-22-3-1-2-21-18(22)13-24(34)32(21)14-16-4-5-16/h1-3,6-9,12,15-16,33H,4-5,10-11,13-14H2,(H,28,29,30)
InChIKeyKNKAZKKQILJXNO-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.91
Rot. Bonds8

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

4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one (PubChem CID 68660878) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
PubChem CID68660878
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
SMILESO=C1Cc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc2N1CC1CC1
InChIInChI=1S/C26H24ClN5O3/c27-19-12-17(30-26-25-20(28-15-29-26)8-9-31(25)10-11-33)6-7-23(19)35-22-3-1-2-21-18(22)13-24(34)32(21)14-16-4-5-16/h1-3,6-9,12,15-16,33H,4-5,10-11,13-14H2,(H,28,29,30)
InChIKeyKNKAZKKQILJXNO-UHFFFAOYSA-N
XLogP4.91
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
CID 59139577
2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 59453270
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
CID 90985319
tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid
CID 68669726
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 68668759
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
2-[2-[4-[4-(4-tert-butylcyclohexyl)oxy-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 69161091
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
CID 87535971
ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate
CID 69159060
3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 59453312

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]-1-(cyclopropylmethyl)-3H-indol-2-one?
The IUPAC name of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one (CID 68660878) is 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one.
What is the SMILES notation for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one?
The canonical SMILES for 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one is O=C1Cc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc2N1CC1CC1.
What is the InChIKey of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one?
The InChIKey is KNKAZKKQILJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c27-19-12-17(30-26-25-20(28-15-29-26)8-9-31(25)10-11-33)6-7-23(19)35-22-3-1-2-21-18(22)13-24(34)32(21)14-16-4-5-16/h1-3,6-9,12,15-16,33H,4-5,10-11,13-14H2,(H,28,29,30).
What are the key properties of 4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one?
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one has a molecular weight of 489.96 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 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]-1-(cyclopropylmethyl)-3H-indol-2-one is sourced from PubChem (CID 68660878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).