4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H21Cl2N5OS — CID 24875749

IUPAC4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyBMPOOCYRLGEDIG-UHFFFAOYSA-N
MW450.40 g/mol
LogP5.25
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24875749) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID24875749
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCSc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyBMPOOCYRLGEDIG-UHFFFAOYSA-N
XLogP5.25
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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
4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 52940059
4-(2,4-Dichloro-5-Methoxyphenyl)-2,6-Dimethyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 52940060
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-4-(2-chloro-4,5-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 71451379

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24875749) is 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCN(CC)CCSc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is BMPOOCYRLGEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 450.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyphenyl)-2-[2-(diethylamino)ethylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24875749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).