N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C20H20ClN5O3S — CID 25216865

IUPACN-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C20H20ClN5O3S/c1-20(2,3)26-15(28)9-30-19-24-17(16-10(7-22)8-23-18(16)25-19)11-5-13(27)14(29-4)6-12(11)21/h5-6,8,27H,9H2,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyFKYKUYPVIUDIJD-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.87
Rot. Bonds5

About N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 25216865) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID25216865
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC NameN-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIInChI=1S/C20H20ClN5O3S/c1-20(2,3)26-15(28)9-30-19-24-17(16-10(7-22)8-23-18(16)25-19)11-5-13(27)14(29-4)6-12(11)21/h5-6,8,27H,9H2,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyFKYKUYPVIUDIJD-UHFFFAOYSA-N
XLogP3.87
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.87
H-Bond Donors ≤ 53
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-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-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
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-5-hydroxy-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 71449572

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)(C)C)nc3[nH]cc(C#N)c23)cc1O.
What is the InChIKey of N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FKYKUYPVIUDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-20(2,3)26-15(28)9-30-19-24-17(16-10(7-22)8-23-18(16)25-19)11-5-13(27)14(29-4)6-12(11)21/h5-6,8,27H,9H2,1-4H3,(H,26,28)(H,23,24,25).
What are the key properties of N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 445.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(2-chloro-5-hydroxy-4-methoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 25216865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).