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

C20H18ClN5O3S — CID 25216724

IUPAC2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C20H18ClN5O3S/c1-28-14-5-12(13(21)6-15(14)29-2)18-17-10(7-22)8-23-19(17)26-20(25-18)30-9-16(27)24-11-3-4-11/h5-6,8,11H,3-4,9H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyTVGCNOBQTDMRAY-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.54
Rot. Bonds7

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

2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 25216724) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID25216724
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C20H18ClN5O3S/c1-28-14-5-12(13(21)6-15(14)29-2)18-17-10(7-22)8-23-19(17)26-20(25-18)30-9-16(27)24-11-3-4-11/h5-6,8,11H,3-4,9H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyTVGCNOBQTDMRAY-UHFFFAOYSA-N
XLogP3.54
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.54
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-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-propan-2-ylacetamide
CID 25216729
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-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide (CID 25216724) is 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c23)cc1OC.
What is the InChIKey of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is TVGCNOBQTDMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-28-14-5-12(13(21)6-15(14)29-2)18-17-10(7-22)8-23-19(17)26-20(25-18)30-9-16(27)24-11-3-4-11/h5-6,8,11H,3-4,9H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 443.92 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 25216724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).