5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine

C21H20ClN5O3 — CID 140893593

IUPAC5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1cncc(Oc2nc(Oc3cncc(OC)c3)c3c(Cl)c(CC)[nH]c3n2)c1
InChIInChI=1S/C21H20ClN5O3/c1-4-12-6-14(10-23-8-12)30-21-26-19-17(18(22)16(5-2)25-19)20(27-21)29-15-7-13(28-3)9-24-11-15/h6-11H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyIPZLYKKIMMIZPX-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.12
Rot. Bonds7

About 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine

5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 140893593) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID140893593
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1cncc(Oc2nc(Oc3cncc(OC)c3)c3c(Cl)c(CC)[nH]c3n2)c1
InChIInChI=1S/C21H20ClN5O3/c1-4-12-6-14(10-23-8-12)30-21-26-19-17(18(22)16(5-2)25-19)20(27-21)29-15-7-13(28-3)9-24-11-15/h6-11H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyIPZLYKKIMMIZPX-UHFFFAOYSA-N
XLogP5.12
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine (CID 140893593) is 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine is CCc1cncc(Oc2nc(Oc3cncc(OC)c3)c3c(Cl)c(CC)[nH]c3n2)c1.
What is the InChIKey of 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IPZLYKKIMMIZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-4-12-6-14(10-23-8-12)30-21-26-19-17(18(22)16(5-2)25-19)20(27-21)29-15-7-13(28-3)9-24-11-15/h6-11H,4-5H2,1-3H3,(H,25,26,27).
What are the key properties of 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine?
5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 425.88 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-2-[(5-ethyl-3-pyridinyl)oxy]-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 140893593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).