N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C23H32N6O — CID 71223247

IUPACN-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N6O/c30-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-29(21(19)25-15-24-20)7-6-28-4-2-1-3-5-28/h14-18H,1-13H2,(H,24,25,27,30)
InChIKeyCZSPYZYVWPCXCK-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 71223247) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID71223247
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N6O/c30-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-29(21(19)25-15-24-20)7-6-28-4-2-1-3-5-28/h14-18H,1-13H2,(H,24,25,27,30)
InChIKeyCZSPYZYVWPCXCK-UHFFFAOYSA-N
XLogP3.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 71223247) is N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is CZSPYZYVWPCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c30-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-20-19-14-26-29(21(19)25-15-24-20)7-6-28-4-2-1-3-5-28/h14-18H,1-13H2,(H,24,25,27,30).
What are the key properties of N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 71223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).