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

C18H16ClN5O3S — CID 71454924

IUPAC2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C18H16ClN5O3S/c1-21-14(25)8-28-18-23-16(15-9(6-20)7-22-17(15)24-18)10-4-12(26-2)13(27-3)5-11(10)19/h4-5,7H,8H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyXTWAISKZQWHQJT-UHFFFAOYSA-N
MW417.88 g/mol
LogP3.01
Rot. Bonds6

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

2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 71454924) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 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-methylacetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
PubChem CID71454924
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C18H16ClN5O3S/c1-21-14(25)8-28-18-23-16(15-9(6-20)7-22-17(15)24-18)10-4-12(26-2)13(27-3)5-11(10)19/h4-5,7H,8H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyXTWAISKZQWHQJT-UHFFFAOYSA-N
XLogP3.01
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.01
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-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-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (CID 71454924) is 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.
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-methylacetamide?
The canonical SMILES for 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is XTWAISKZQWHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-21-14(25)8-28-18-23-16(15-9(6-20)7-22-17(15)24-18)10-4-12(26-2)13(27-3)5-11(10)19/h4-5,7H,8H2,1-3H3,(H,21,25)(H,22,23,24).
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-methylacetamide?
2-[[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 417.88 g/mol, XLogP of 3.01, 6 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-methylacetamide is sourced from PubChem (CID 71454924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).