2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C21H17ClN6O2 — CID 25026281

IUPAC2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c21
InChIInChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)
InChIKeyRBVREWVCSCUBOY-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 25026281) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID25026281
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c21
InChIInChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)
InChIKeyRBVREWVCSCUBOY-UHFFFAOYSA-N
XLogP4.49
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11561779
2-(4-{[3-chloro-4-(1H-indol-4-yloxy)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethanol
CID 25025888
4-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)-1,3-dihydro-2H-indol-2-one
CID 25026082
2-(4-{[4-(1,2-benzoisothiazol-4-yloxy)-3-chlorophenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethanol
CID 44205208
2-[4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 56849701
6-[2-Chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1,3-dihydroindol-2-one
CID 57415417
2-[4-[3-Chloro-4-(1-methylindazol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 57415537
2-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]ethanol
CID 137133110
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-methoxy-1H-benzimidazole
CID 137133117
3-(1H-benzimidazol-2-yl)-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
CID 137133119
2-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]ethanol
CID 137133131

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 25026281) is 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c21.
What is the InChIKey of 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is RBVREWVCSCUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26).
What are the key properties of 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 420.86 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(1H-indazol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 25026281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).