2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid

C16H16Cl2N6O2S2 — CID 122659106

IUPAC2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid
SMILESCCc1[nH]c2nc(Sc3nc(C(=O)O)c(Cl)s3)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C16H16Cl2N6O2S2/c1-2-7-9(17)8-12(20-7)22-15(23-13(8)24-4-3-6(19)5-24)28-16-21-10(14(25)26)11(18)27-16/h6H,2-5,19H2,1H3,(H,25,26)(H,20,22,23)
InChIKeyZFWCDACJMJSUTL-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.67
Rot. Bonds5

About 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid

2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid (PubChem CID 122659106) has the molecular formula C16H16Cl2N6O2S2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid
PubChem CID122659106
Molecular FormulaC16H16Cl2N6O2S2
Molecular Weight459.38 g/mol
Exact Mass458.02
IUPAC Name2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid
SMILESCCc1[nH]c2nc(Sc3nc(C(=O)O)c(Cl)s3)nc(N3CCC(N)C3)c2c1Cl
InChIInChI=1S/C16H16Cl2N6O2S2/c1-2-7-9(17)8-12(20-7)22-15(23-13(8)24-4-3-6(19)5-24)28-16-21-10(14(25)26)11(18)27-16/h6H,2-5,19H2,1H3,(H,25,26)(H,20,22,23)
InChIKeyZFWCDACJMJSUTL-UHFFFAOYSA-N
XLogP3.67
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 67035076
7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 126551098
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 89460996
(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 126562690
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine
CID 126562679
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
CID 126562721
(3S)-1-[5-chloro-6-ethyl-2-(1-methylquinoxalin-1-ium-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 161170797
1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone
CID 159356516
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
6-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-hydroxy-1-methyl-4H-quinoline-8-carbonitrile
CID 126565282

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid (CID 122659106) is 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid is CCc1[nH]c2nc(Sc3nc(C(=O)O)c(Cl)s3)nc(N3CCC(N)C3)c2c1Cl.
What is the InChIKey of 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZFWCDACJMJSUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O2S2/c1-2-7-9(17)8-12(20-7)22-15(23-13(8)24-4-3-6(19)5-24)28-16-21-10(14(25)26)11(18)27-16/h6H,2-5,19H2,1H3,(H,25,26)(H,20,22,23).
What are the key properties of 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid?
2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid has a molecular weight of 459.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-chloro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 122659106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).