2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H18ClN5O3S — CID 71451379

IUPAC2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C20H18ClN5O3S/c1-28-14-6-12(13(21)7-15(14)29-2)18-17-11(8-22)9-23-19(17)25-20(24-18)30-10-16(27)26-4-3-5-26/h6-7,9H,3-5,10H2,1-2H3,(H,23,24,25)
InChIKeyIKAPWACUZUYQHQ-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.49
Rot. Bonds6

About 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 71451379) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID71451379
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1OC
InChIInChI=1S/C20H18ClN5O3S/c1-28-14-6-12(13(21)7-15(14)29-2)18-17-11(8-22)9-23-19(17)25-20(24-18)30-10-16(27)26-4-3-5-26/h6-7,9H,3-5,10H2,1-2H3,(H,23,24,25)
InChIKeyIKAPWACUZUYQHQ-UHFFFAOYSA-N
XLogP3.49
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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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-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 71451379) is 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c23)cc1OC.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is IKAPWACUZUYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-28-14-6-12(13(21)7-15(14)29-2)18-17-11(8-22)9-23-19(17)25-20(24-18)30-10-16(27)26-4-3-5-26/h6-7,9H,3-5,10H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 443.92 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71451379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).