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

C19H24ClN7O2S2 — CID 89460996

IUPAC5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H24ClN7O2S2/c1-4-14-16(20)15-17(23-14)24-19(25-18(15)27-6-5-11(21)10-27)30-12-7-13(9-22-8-12)31(28,29)26(2)3/h7-9,11H,4-6,10,21H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyPBUPEQSRWCZJLT-LLVKDONJSA-N
MW482.04 g/mol
LogP2.51
Rot. Bonds6

About 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

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 (PubChem CID 89460996) has the molecular formula C19H24ClN7O2S2 and a molecular weight of 482.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID89460996
Molecular FormulaC19H24ClN7O2S2
Molecular Weight482.04 g/mol
Exact Mass481.11
IUPAC Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H24ClN7O2S2/c1-4-14-16(20)15-17(23-14)24-19(25-18(15)27-6-5-11(21)10-27)30-12-7-13(9-22-8-12)31(28,29)26(2)3/h7-9,11H,4-6,10,21H2,1-3H3,(H,23,24,25)/t11-/m1/s1
InChIKeyPBUPEQSRWCZJLT-LLVKDONJSA-N
XLogP2.51
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.04
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
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-(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
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
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
(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-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563676
2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine
CID 126563120
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is PBUPEQSRWCZJLT-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24ClN7O2S2/c1-4-14-16(20)15-17(23-14)24-19(25-18(15)27-6-5-11(21)10-27)30-12-7-13(9-22-8-12)31(28,29)26(2)3/h7-9,11H,4-6,10,21H2,1-3H3,(H,23,24,25)/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.04 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89460996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).