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

C16H24ClN7O3S — CID 174631488

IUPAC[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
SMILESCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H24ClN7O3S/c1-21-12(10-22-2-4-23(5-3-22)11-28(25)26)18-13-14(21)19-16(17)20-15(13)24-6-8-27-9-7-24/h2-11H2,1H3,(H,25,26)
InChIKeyYHVAVCODXMJZQO-UHFFFAOYSA-N
MW429.93 g/mol
LogP0.15
Rot. Bonds5

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

[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174631488) has the molecular formula C16H24ClN7O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174631488
Molecular FormulaC16H24ClN7O3S
Molecular Weight429.93 g/mol
Exact Mass429.13
IUPAC Name[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
SMILESCn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H24ClN7O3S/c1-21-12(10-22-2-4-23(5-3-22)11-28(25)26)18-13-14(21)19-16(17)20-15(13)24-6-8-27-9-7-24/h2-11H2,1H3,(H,25,26)
InChIKeyYHVAVCODXMJZQO-UHFFFAOYSA-N
XLogP0.15
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
CID 59605651
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl N-(2-morpholin-4-ylethyl)carbamate
CID 162624283
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
CID 58439142
[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174617578
8-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58439160
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
CID 58439193
4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
CID 58439201

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid (CID 174631488) is [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid is Cn1c(CN2CCN(CS(=O)O)CC2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is YHVAVCODXMJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN7O3S/c1-21-12(10-22-2-4-23(5-3-22)11-28(25)26)18-13-14(21)19-16(17)20-15(13)24-6-8-27-9-7-24/h2-11H2,1H3,(H,25,26).
What are the key properties of [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid?
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 429.93 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174631488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).