tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H30N6O3S — CID 143896289

IUPACtert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCN(C)Sc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O3S/c1-23(2,3)32-22(30)28-12-10-16(11-13-28)29-20-19(14-26-29)21(25-15-24-20)31-17-6-8-18(9-7-17)33-27(4)5/h6-9,14-16H,10-13H2,1-5H3
InChIKeySVTHVSBVKKQZKS-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 143896289) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID143896289
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Nametert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCN(C)Sc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O3S/c1-23(2,3)32-22(30)28-12-10-16(11-13-28)29-20-19(14-26-29)21(25-15-24-20)31-17-6-8-18(9-7-17)33-27(4)5/h6-9,14-16H,10-13H2,1-5H3
InChIKeySVTHVSBVKKQZKS-UHFFFAOYSA-N
XLogP4.76
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514684
4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 69014388
tert-butyl 4-[4-[2-(pyrrolidin-1-ylmethyl)-4-(1,2,4-triazol-1-yl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 53258130
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514108
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 53258244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 143896289) is tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CN(C)Sc1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SVTHVSBVKKQZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-23(2,3)32-22(30)28-12-10-16(11-13-28)29-20-19(14-26-29)21(25-15-24-20)31-17-6-8-18(9-7-17)33-27(4)5/h6-9,14-16H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylaminosulfanyl)phenoxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143896289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).