(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

C20H23BrN6OS — CID 136754548

IUPAC(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCCC2)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6OS/c1-3-15(19(28)26-10-4-5-11-26)29-20-23-18-16(12(2)24-25-18)17(22)27(20)14-8-6-13(21)7-9-14/h6-9,15,22H,3-5,10-11H2,1-2H3,(H,24,25)/b22-17+/t15-/m0/s1
InChIKeyLFJXGXRCTCTXIR-GBPUDXIESA-N
MW475.42 g/mol
LogP3.79
Rot. Bonds5

About (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 136754548) has the molecular formula C20H23BrN6OS and a molecular weight of 475.42 g/mol. Its IUPAC name is (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID136754548
Molecular FormulaC20H23BrN6OS
Molecular Weight475.42 g/mol
Exact Mass474.08
IUPAC Name(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCCC2)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN6OS/c1-3-15(19(28)26-10-4-5-11-26)29-20-23-18-16(12(2)24-25-18)17(22)27(20)14-8-6-13(21)7-9-14/h6-9,15,22H,3-5,10-11H2,1-2H3,(H,24,25)/b22-17+/t15-/m0/s1
InChIKeyLFJXGXRCTCTXIR-GBPUDXIESA-N
XLogP3.79
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
CID 135468464
(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 136754572
2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 135497551
2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide
CID 135503275
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
CID 135838280
N-butan-2-yl-2-[[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437062
N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
N-(4-bromophenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468428
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135468419
2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135468421
N-butyl-2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-ethylacetamide
CID 135437053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (CID 136754548) is (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is [H]/N=c1\c2c(C)[nH]nc2nc(S[C@@H](CC)C(=O)N2CCCC2)n1-c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LFJXGXRCTCTXIR-GBPUDXIESA-N. The full InChI is InChI=1S/C20H23BrN6OS/c1-3-15(19(28)26-10-4-5-11-26)29-20-23-18-16(12(2)24-25-18)17(22)27(20)14-8-6-13(21)7-9-14/h6-9,15,22H,3-5,10-11H2,1-2H3,(H,24,25)/b22-17+/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
(2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 475.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 136754548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).