2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H26N6O3S2 — CID 1445363

IUPAC2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)cc1C
InChIInChI=1S/C25H26N6O3S2/c1-17-5-8-20(13-18(17)2)31-24-22(14-28-31)25(27-16-26-24)35-15-23(32)29-19-6-9-21(10-7-19)36(33,34)30-11-3-4-12-30/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,29,32)
InChIKeyLMVPSYQTUQNROD-UHFFFAOYSA-N
MW522.66 g/mol
LogP3.95
Rot. Bonds7

About 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 1445363) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID1445363
Molecular FormulaC25H26N6O3S2
Molecular Weight522.66 g/mol
Exact Mass522.15
IUPAC Name2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)cc1C
InChIInChI=1S/C25H26N6O3S2/c1-17-5-8-20(13-18(17)2)31-24-22(14-28-31)25(27-16-26-24)35-15-23(32)29-19-6-9-21(10-7-19)36(33,34)30-11-3-4-12-30/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,29,32)
InChIKeyLMVPSYQTUQNROD-UHFFFAOYSA-N
XLogP3.95
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 3193786
N-(4-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2412906
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2043166
N-[2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44907813
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 1176176
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2662167
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 1445363) is 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is LMVPSYQTUQNROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-17-5-8-20(13-18(17)2)31-24-22(14-28-31)25(27-16-26-24)35-15-23(32)29-19-6-9-21(10-7-19)36(33,34)30-11-3-4-12-30/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,29,32).
What are the key properties of 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 522.66 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1445363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).