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

C21H22ClN5O3S — CID 25216729

IUPAC2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIInChI=1S/C21H22ClN5O3S/c1-5-30-16-6-13(14(22)7-15(16)29-4)19-18-12(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(H,25,28)(H,24,26,27)
InChIKeyFKBPXYGAHBNYJO-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.17
Rot. Bonds8

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

2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 25216729) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 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-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID25216729
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c23)c(Cl)cc1OC
InChIInChI=1S/C21H22ClN5O3S/c1-5-30-16-6-13(14(22)7-15(16)29-4)19-18-12(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(H,25,28)(H,24,26,27)
InChIKeyFKBPXYGAHBNYJO-UHFFFAOYSA-N
XLogP4.17
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[4-(2-Chloro-4,5-Dimethoxyphenyl)-5-Cyano-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl]sulfanyl}-N,N-Dimethylacetamide
CID 25216602
4-(2,4-Dichloro-5-methoxy-phenyl)-2-(2-diethylamino-ethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875749
4-(2-chloro-4-cyano-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875942
2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 25216601
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 25216724
2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 25216725
2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 25216726
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 25216727
2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-ethylacetamide
CID 25216863
N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 25216865
N-tert-butyl-2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 25216866
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 25217102

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-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide (CID 25216729) is 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide.
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-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide is CCOc1cc(-c2nc(SCC(=O)NC(C)C)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-propan-2-ylacetamide?
The InChIKey is FKBPXYGAHBNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-5-30-16-6-13(14(22)7-15(16)29-4)19-18-12(8-23)9-24-20(18)27-21(26-19)31-10-17(28)25-11(2)3/h6-7,9,11H,5,10H2,1-4H3,(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-propan-2-ylacetamide?
2-[[4-(2-chloro-5-ethoxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 459.96 g/mol, XLogP of 4.17, 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-propan-2-ylacetamide is sourced from PubChem (CID 25216729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).