[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid

C25H33N9O4S — CID 174617578

IUPAC[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESCOCCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-12-11-34-21(16-31-5-7-32(8-6-31)17-39(35)36)27-22-24(33-9-13-38-14-10-33)28-23(29-25(22)34)18-3-2-4-20-19(18)15-26-30-20/h2-4,15H,5-14,16-17H2,1H3,(H,26,30)(H,35,36)
InChIKeyVNZZVTAVIFFNEB-UHFFFAOYSA-N
MW555.67 g/mol
LogP1.15
Rot. Bonds9

About [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid

[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174617578) has the molecular formula C25H33N9O4S and a molecular weight of 555.67 g/mol. Its IUPAC name is [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174617578
Molecular FormulaC25H33N9O4S
Molecular Weight555.67 g/mol
Exact Mass555.24
IUPAC Name[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESCOCCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-12-11-34-21(16-31-5-7-32(8-6-31)17-39(35)36)27-22-24(33-9-13-38-14-10-33)28-23(29-25(22)34)18-3-2-4-20-19(18)15-26-30-20/h2-4,15H,5-14,16-17H2,1H3,(H,26,30)(H,35,36)
InChIKeyVNZZVTAVIFFNEB-UHFFFAOYSA-N
XLogP1.15
TPSA137.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
CID 44543871
4-[9-ethyl-2-(1H-indazol-4-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920804
[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid
CID 67188694
4-[2-(1H-indazol-4-yl)-5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]morpholine
CID 71004484
1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide
CID 25264667
2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanol
CID 174682351
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
2-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 53378156
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine
CID 66902743
4-[2-(1H-indazol-4-yl)-6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 11706409
4-[(E)-3-hydroxyprop-1-enyl]-2-(1H-indazol-4-yl)-6-morpholin-4-ylpyrimidin-5-ol
CID 137228905
2-amino-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 24996702

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid (CID 174617578) is [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid is COCCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is VNZZVTAVIFFNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4S/c1-37-12-11-34-21(16-31-5-7-32(8-6-31)17-39(35)36)27-22-24(33-9-13-38-14-10-33)28-23(29-25(22)34)18-3-2-4-20-19(18)15-26-30-20/h2-4,15H,5-14,16-17H2,1H3,(H,26,30)(H,35,36).
What are the key properties of [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid?
[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 555.67 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174617578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).