2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C20H16Cl2N4O2 — CID 56849563

IUPAC2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIInChI=1S/C20H16Cl2N4O2/c21-13-2-1-3-15(10-13)28-18-5-4-14(11-16(18)22)25-20-19-17(23-12-24-20)6-7-26(19)8-9-27/h1-7,10-12,27H,8-9H2,(H,23,24,25)
InChIKeyYYNUBPUXFJKWOK-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.27
Rot. Bonds6

About 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 56849563) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID56849563
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIInChI=1S/C20H16Cl2N4O2/c21-13-2-1-3-15(10-13)28-18-5-4-14(11-16(18)22)25-20-19-17(23-12-24-20)6-7-26(19)8-9-27/h1-7,10-12,27H,8-9H2,(H,23,24,25)
InChIKeyYYNUBPUXFJKWOK-UHFFFAOYSA-N
XLogP5.27
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 56849563) is 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21.
What is the InChIKey of 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is YYNUBPUXFJKWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c21-13-2-1-3-15(10-13)28-18-5-4-14(11-16(18)22)25-20-19-17(23-12-24-20)6-7-26(19)8-9-27/h1-7,10-12,27H,8-9H2,(H,23,24,25).
What are the key properties of 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 415.28 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 56849563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).