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

C21H21ClN8S — CID 126562952

IUPAC7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
SMILESCCc1[nH]c2nc(Sc3ccc4c(c3)NC(C#N)=CN4)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-14-18(22)17-19(27-14)28-21(29-20(17)30-6-5-11(24)10-30)31-13-3-4-15-16(7-13)26-12(8-23)9-25-15/h3-4,7,9,11,25-26H,2,5-6,10,24H2,1H3,(H,27,28,29)/t11-/m0/s1
InChIKeyQFTQAOKXDXDZHA-NSHDSACASA-N
MW452.98 g/mol
LogP4.06
Rot. Bonds4

About 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

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 (PubChem CID 126562952) has the molecular formula C21H21ClN8S and a molecular weight of 452.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
PubChem CID126562952
Molecular FormulaC21H21ClN8S
Molecular Weight452.98 g/mol
Exact Mass452.13
IUPAC Name7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
SMILESCCc1[nH]c2nc(Sc3ccc4c(c3)NC(C#N)=CN4)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-14-18(22)17-19(27-14)28-21(29-20(17)30-6-5-11(24)10-30)31-13-3-4-15-16(7-13)26-12(8-23)9-25-15/h3-4,7,9,11,25-26H,2,5-6,10,24H2,1H3,(H,27,28,29)/t11-/m0/s1
InChIKeyQFTQAOKXDXDZHA-NSHDSACASA-N
XLogP4.06
TPSA118.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-[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
(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-[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
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
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
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
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
(3S)-1-[7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylidenechromen-4-yl]pyrrolidin-3-amine
CID 159899621
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
(3R)-1-[5-chloro-6-ethyl-2-(1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 89470317
(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c2nc(Sc3ccc4c(c3)NC(C#N)=CN4)nc(N3CC[C@H](N)C3)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is QFTQAOKXDXDZHA-NSHDSACASA-N. The full InChI is InChI=1S/C21H21ClN8S/c1-2-14-18(22)17-19(27-14)28-21(29-20(17)30-6-5-11(24)10-30)31-13-3-4-15-16(7-13)26-12(8-23)9-25-15/h3-4,7,9,11,25-26H,2,5-6,10,24H2,1H3,(H,27,28,29)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.98 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126562952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).