5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

C22H24ClN5S — CID 88963215

IUPAC5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESC=c1cccn/c1=C/C(=C\C)Sc1nc(N2CCCC2)c2c(Cl)c(CC)[nH]c2n1
InChIInChI=1S/C22H24ClN5S/c1-4-15(13-17-14(3)9-8-10-24-17)29-22-26-20-18(19(23)16(5-2)25-20)21(27-22)28-11-6-7-12-28/h4,8-10,13H,3,5-7,11-12H2,1-2H3,(H,25,26,27)/b15-4+,17-13+
InChIKeyJINGNUBXJZJWCH-KHKQHKLVSA-N
MW425.99 g/mol
LogP4.06
Rot. Bonds5

About 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 88963215) has the molecular formula C22H24ClN5S and a molecular weight of 425.99 g/mol. Its IUPAC name is 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID88963215
Molecular FormulaC22H24ClN5S
Molecular Weight425.99 g/mol
Exact Mass425.14
IUPAC Name5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESC=c1cccn/c1=C/C(=C\C)Sc1nc(N2CCCC2)c2c(Cl)c(CC)[nH]c2n1
InChIInChI=1S/C22H24ClN5S/c1-4-15(13-17-14(3)9-8-10-24-17)29-22-26-20-18(19(23)16(5-2)25-20)21(27-22)28-11-6-7-12-28/h4,8-10,13H,3,5-7,11-12H2,1-2H3,(H,25,26,27)/b15-4+,17-13+
InChIKeyJINGNUBXJZJWCH-KHKQHKLVSA-N
XLogP4.06
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 126562500
7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
CID 123735810
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 89460947
5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 89460698
1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
CID 89460737
(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 126563706
(3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 126562719
3-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,5-naphthyridine
CID 89460808
(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
CID 89460851
(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
CID 126563704
7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 89470325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (CID 88963215) is 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is C=c1cccn/c1=C/C(=C\C)Sc1nc(N2CCCC2)c2c(Cl)c(CC)[nH]c2n1.
What is the InChIKey of 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JINGNUBXJZJWCH-KHKQHKLVSA-N. The full InChI is InChI=1S/C22H24ClN5S/c1-4-15(13-17-14(3)9-8-10-24-17)29-22-26-20-18(19(23)16(5-2)25-20)21(27-22)28-11-6-7-12-28/h4,8-10,13H,3,5-7,11-12H2,1-2H3,(H,25,26,27)/b15-4+,17-13+.
What are the key properties of 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 425.99 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 88963215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).