1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C23H21N5OS — CID 46913729

IUPAC1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-n2ncc3c(SCC(=O)N4CC(C)c5ccccc54)ncnc32)cc1
InChIInChI=1S/C23H21N5OS/c1-15-7-9-17(10-8-15)28-22-19(11-26-28)23(25-14-24-22)30-13-21(29)27-12-16(2)18-5-3-4-6-20(18)27/h3-11,14,16H,12-13H2,1-2H3
InChIKeyAOZRZCCVYSLYCY-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.37
Rot. Bonds4

About 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 46913729) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID46913729
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-n2ncc3c(SCC(=O)N4CC(C)c5ccccc54)ncnc32)cc1
InChIInChI=1S/C23H21N5OS/c1-15-7-9-17(10-8-15)28-22-19(11-26-28)23(25-14-24-22)30-13-21(29)27-12-16(2)18-5-3-4-6-20(18)27/h3-11,14,16H,12-13H2,1-2H3
InChIKeyAOZRZCCVYSLYCY-UHFFFAOYSA-N
XLogP4.37
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1445221
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 7199993
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
N-cyclohexyl-N-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653467
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 46913729) is 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cc1ccc(-n2ncc3c(SCC(=O)N4CC(C)c5ccccc54)ncnc32)cc1.
What is the InChIKey of 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is AOZRZCCVYSLYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-7-9-17(10-8-15)28-22-19(11-26-28)23(25-14-24-22)30-13-21(29)27-12-16(2)18-5-3-4-6-20(18)27/h3-11,14,16H,12-13H2,1-2H3.
What are the key properties of 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 415.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 46913729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).