2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C20H23N5OS — CID 1445221

IUPAC2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccccc1-n1ncc2c(SCC(=O)N3CCC[C@H](C)C3)ncnc21
InChIInChI=1S/C20H23N5OS/c1-14-6-5-9-24(11-14)18(26)12-27-20-16-10-23-25(19(16)21-13-22-20)17-8-4-3-7-15(17)2/h3-4,7-8,10,13-14H,5-6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyQJWLGWMIHGHVJQ-AWEZNQCLSA-N
MW381.51 g/mol
LogP3.47
Rot. Bonds4

About 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 1445221) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID1445221
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1ccccc1-n1ncc2c(SCC(=O)N3CCC[C@H](C)C3)ncnc21
InChIInChI=1S/C20H23N5OS/c1-14-6-5-9-24(11-14)18(26)12-27-20-16-10-23-25(19(16)21-13-22-20)17-8-4-3-7-15(17)2/h3-4,7-8,10,13-14H,5-6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyQJWLGWMIHGHVJQ-AWEZNQCLSA-N
XLogP3.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 1452185
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 7199993
1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 46913729
N-(2,6-diethylphenyl)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445232
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
1-[(3R)-3-methylpiperidin-1-yl]-2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
CID 1153167
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
CID 134027362
5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 126787944
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 1445221) is 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is Cc1ccccc1-n1ncc2c(SCC(=O)N3CCC[C@H](C)C3)ncnc21.
What is the InChIKey of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is QJWLGWMIHGHVJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-14-6-5-9-24(11-14)18(26)12-27-20-16-10-23-25(19(16)21-13-22-20)17-8-4-3-7-15(17)2/h3-4,7-8,10,13-14H,5-6,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 381.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1445221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).