5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C17H20ClN5OS — CID 147658842

IUPAC5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCc1ccc(Sc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)nn1
InChIInChI=1S/C17H20ClN5OS/c1-4-7-10-8-9-12(23-22-10)25-17-20-15-13(16(21-17)24-6-3)14(18)11(5-2)19-15/h8-9H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyGKYGCBBDMODISK-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.47
Rot. Bonds7

About 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine

5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 147658842) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID147658842
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCc1ccc(Sc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)nn1
InChIInChI=1S/C17H20ClN5OS/c1-4-7-10-8-9-12(23-22-10)25-17-20-15-13(16(21-17)24-6-3)14(18)11(5-2)19-15/h8-9H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyGKYGCBBDMODISK-UHFFFAOYSA-N
XLogP4.47
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 147658842) is 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCCc1ccc(Sc2nc(OCC)c3c(Cl)c(CC)[nH]c3n2)nn1.
What is the InChIKey of 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is GKYGCBBDMODISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c1-4-7-10-8-9-12(23-22-10)25-17-20-15-13(16(21-17)24-6-3)14(18)11(5-2)19-15/h8-9H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 377.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-6-ethyl-2-(6-propylpyridazin-3-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 147658842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).