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

C23H24ClN7OS — CID 126565282

IUPAC6-[[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
SMILESCCc1[nH]c2nc(Sc3cc(C#N)c4c(c3)C(O)C=CN4C)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C23H24ClN7OS/c1-3-16-19(24)18-21(27-16)28-23(29-22(18)31-7-4-13(26)11-31)33-14-8-12(10-25)20-15(9-14)17(32)5-6-30(20)2/h5-6,8-9,13,17,32H,3-4,7,11,26H2,1-2H3,(H,27,28,29)/t13-,17?/m1/s1
InChIKeyYJBZRUYCXIGGCI-FWJOYPJLSA-N
MW482.01 g/mol
LogP3.73
Rot. Bonds4

About 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

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 (PubChem CID 126565282) has the molecular formula C23H24ClN7OS and a molecular weight of 482.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID126565282
Molecular FormulaC23H24ClN7OS
Molecular Weight482.01 g/mol
Exact Mass481.15
IUPAC Name6-[[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
SMILESCCc1[nH]c2nc(Sc3cc(C#N)c4c(c3)C(O)C=CN4C)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C23H24ClN7OS/c1-3-16-19(24)18-21(27-16)28-23(29-22(18)31-7-4-13(26)11-31)33-14-8-12(10-25)20-15(9-14)17(32)5-6-30(20)2/h5-6,8-9,13,17,32H,3-4,7,11,26H2,1-2H3,(H,27,28,29)/t13-,17?/m1/s1
InChIKeyYJBZRUYCXIGGCI-FWJOYPJLSA-N
XLogP3.73
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
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
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-[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
(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
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-(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c2nc(Sc3cc(C#N)c4c(c3)C(O)C=CN4C)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is YJBZRUYCXIGGCI-FWJOYPJLSA-N. The full InChI is InChI=1S/C23H24ClN7OS/c1-3-16-19(24)18-21(27-16)28-23(29-22(18)31-7-4-13(26)11-31)33-14-8-12(10-25)20-15(9-14)17(32)5-6-30(20)2/h5-6,8-9,13,17,32H,3-4,7,11,26H2,1-2H3,(H,27,28,29)/t13-,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.01 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126565282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).