2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C22H20ClN5O2 — CID 70930808

IUPAC2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCN1CCc2ncnc(Nc3ccc(Oc4ccc5cc[nH]c5c4)c(Cl)c3)c21
InChIInChI=1S/C22H20ClN5O2/c23-17-11-15(27-22-21-18(25-13-26-22)6-8-28(21)9-10-29)2-4-20(17)30-16-3-1-14-5-7-24-19(14)12-16/h1-5,7,11-13,24,29H,6,8-10H2,(H,25,26,27)
InChIKeyUAIZRVAIYUEOLG-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 70930808) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID70930808
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCN1CCc2ncnc(Nc3ccc(Oc4ccc5cc[nH]c5c4)c(Cl)c3)c21
InChIInChI=1S/C22H20ClN5O2/c23-17-11-15(27-22-21-18(25-13-26-22)6-8-28(21)9-10-29)2-4-20(17)30-16-3-1-14-5-7-24-19(14)12-16/h1-5,7,11-13,24,29H,6,8-10H2,(H,25,26,27)
InChIKeyUAIZRVAIYUEOLG-UHFFFAOYSA-N
XLogP4.50
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 70930808) is 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCN1CCc2ncnc(Nc3ccc(Oc4ccc5cc[nH]c5c4)c(Cl)c3)c21.
What is the InChIKey of 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is UAIZRVAIYUEOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-17-11-15(27-22-21-18(25-13-26-22)6-8-28(21)9-10-29)2-4-20(17)30-16-3-1-14-5-7-24-19(14)12-16/h1-5,7,11-13,24,29H,6,8-10H2,(H,25,26,27).
What are the key properties of 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 421.89 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(1H-indol-6-yloxy)anilino]-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 70930808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).