2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide

C21H20ClN5O3S — CID 25216726

IUPAC2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCCOc1cc(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIInChI=1S/C21H20ClN5O3S/c1-3-30-16-6-13(14(22)7-15(16)29-2)19-18-11(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-12-4-5-12/h6-7,9,12H,3-5,10H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyIPVQLUODAXGWQI-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.93
Rot. Bonds8

About 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide

2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 25216726) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID25216726
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCCOc1cc(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIInChI=1S/C21H20ClN5O3S/c1-3-30-16-6-13(14(22)7-15(16)29-2)19-18-11(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-12-4-5-12/h6-7,9,12H,3-5,10H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyIPVQLUODAXGWQI-UHFFFAOYSA-N
XLogP3.93
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (CID 25216726) is 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is CCOc1cc(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)c(Cl)cc1OC.
What is the InChIKey of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is IPVQLUODAXGWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-3-30-16-6-13(14(22)7-15(16)29-2)19-18-11(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-12-4-5-12/h6-7,9,12H,3-5,10H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 457.94 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 25216726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).