butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H32N6O5S — CID 150596065

IUPACbutyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2N(C)C)CC1
InChIInChI=1S/C24H32N6O5S/c1-5-6-13-34-24(31)29-11-9-17(10-12-29)35-23-19-15-27-30(22(19)25-16-26-23)20-8-7-18(36(4,32)33)14-21(20)28(2)3/h7-8,14-17H,5-6,9-13H2,1-4H3
InChIKeyIQWNYQOWRMNPRS-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.06
Rot. Bonds8

About butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 150596065) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID150596065
Molecular FormulaC24H32N6O5S
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Namebutyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2N(C)C)CC1
InChIInChI=1S/C24H32N6O5S/c1-5-6-13-34-24(31)29-11-9-17(10-12-29)35-23-19-15-27-30(22(19)25-16-26-23)20-8-7-18(36(4,32)33)14-21(20)28(2)3/h7-8,14-17H,5-6,9-13H2,1-4H3
InChIKeyIQWNYQOWRMNPRS-UHFFFAOYSA-N
XLogP3.06
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 150596065) is butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2N(C)C)CC1.
What is the InChIKey of butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is IQWNYQOWRMNPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-5-6-13-34-24(31)29-11-9-17(10-12-29)35-23-19-15-27-30(22(19)25-16-26-23)20-8-7-18(36(4,32)33)14-21(20)28(2)3/h7-8,14-17H,5-6,9-13H2,1-4H3.
What are the key properties of butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 150596065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).