4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C14H18N6S — CID 126565131

IUPAC4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCc1[nH]c2nc(SC)nc(N3CCC(N)C3)c2c1C#N
InChIInChI=1S/C14H18N6S/c1-3-10-9(6-15)11-12(17-10)18-14(21-2)19-13(11)20-5-4-8(16)7-20/h8H,3-5,7,16H2,1-2H3,(H,17,18,19)
InChIKeyKQEJAIOXGGTVOC-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.65
Rot. Bonds3

About 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 126565131) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID126565131
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCc1[nH]c2nc(SC)nc(N3CCC(N)C3)c2c1C#N
InChIInChI=1S/C14H18N6S/c1-3-10-9(6-15)11-12(17-10)18-14(21-2)19-13(11)20-5-4-8(16)7-20/h8H,3-5,7,16H2,1-2H3,(H,17,18,19)
InChIKeyKQEJAIOXGGTVOC-UHFFFAOYSA-N
XLogP1.65
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
CID 126562952
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
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
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
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
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
(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
(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
6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile
CID 126562337
(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
3-(3-aminopiperidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80515008
2-[[4-[(3S)-3-[1-[2-[4-amino-2-(piperazin-1-ylmethyl)quinazolin-7-yl]sulfanyl-4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl]ethylamino]pyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4,6-difluorobenzonitrile
CID 126563168

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 126565131) is 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCc1[nH]c2nc(SC)nc(N3CCC(N)C3)c2c1C#N.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is KQEJAIOXGGTVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-3-10-9(6-15)11-12(17-10)18-14(21-2)19-13(11)20-5-4-8(16)7-20/h8H,3-5,7,16H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 302.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-6-ethyl-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 126565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).