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

C24H34N6O — CID 71223267

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N6O/c31-23(24-12-17-9-18(13-24)11-19(10-17)14-24)28-21-20-15-27-30(22(20)26-16-25-21)8-7-29-5-3-1-2-4-6-29/h15-19H,1-14H2,(H,25,26,28,31)
InChIKeyHQFDVEZTZCFDQL-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.86
Rot. Bonds5

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 71223267) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID71223267
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N6O/c31-23(24-12-17-9-18(13-24)11-19(10-17)14-24)28-21-20-15-27-30(22(20)26-16-25-21)8-7-29-5-3-1-2-4-6-29/h15-19H,1-14H2,(H,25,26,28,31)
InChIKeyHQFDVEZTZCFDQL-UHFFFAOYSA-N
XLogP3.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 71223267) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is HQFDVEZTZCFDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c31-23(24-12-17-9-18(13-24)11-19(10-17)14-24)28-21-20-15-27-30(22(20)26-16-25-21)8-7-29-5-3-1-2-4-6-29/h15-19H,1-14H2,(H,25,26,28,31).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 71223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).