1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

C23H33N7O — CID 71223298

IUPAC1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N7O/c31-22(28-23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-30(21(19)25-15-24-20)7-6-29-4-2-1-3-5-29/h14-18H,1-13H2,(H2,24,25,27,28,31)
InChIKeyOHDSERAUEDNIPZ-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.40
Rot. Bonds5

About 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (PubChem CID 71223298) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
PubChem CID71223298
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33N7O/c31-22(28-23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-30(21(19)25-15-24-20)7-6-29-4-2-1-3-5-29/h14-18H,1-13H2,(H2,24,25,27,28,31)
InChIKeyOHDSERAUEDNIPZ-UHFFFAOYSA-N
XLogP3.40
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-[2-(Piperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-adamantylcarboxamide maleate
CID 71223247
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl) 1-adamantylcarboxamide hydrochloride
CID 71223267
1-Cyclohexyl-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 71223407
N-[1-[4-[di(propan-2-yl)amino]butyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 145979453
N-[1-[4-(4-propan-2-ylpiperazin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 145986903
N-[1-(4-morpholin-4-ylbutyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 145990153
N-(1-(2-(Piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclohexanecarboxamide hydrochloride
CID 71222916
N-(1-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclohexanecarboxamide maleate
CID 71223009
N-(1-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-adamantylcarboxamide maleate
CID 71223023
1-(1-(2-(4-tert-butylpiperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-propylurea
CID 71223031
N-(1-(2-(4-isopropylpiperazin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl) 1-adamantylcarboxamide maleate
CID 71223202
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea maleate
CID 71223338

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (CID 71223298) is 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The InChIKey is OHDSERAUEDNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c31-22(28-23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-30(21(19)25-15-24-20)7-6-29-4-2-1-3-5-29/h14-18H,1-13H2,(H2,24,25,27,28,31).
What are the key properties of 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea has a molecular weight of 423.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 71223298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).