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

C19H28N6O2 — CID 71223095

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCOCC1
InChIInChI=1S/C19H28N6O2/c26-19(15-5-11-27-12-6-15)23-17-16-13-22-25(18(16)21-14-20-17)10-9-24-7-3-1-2-4-8-24/h13-15H,1-12H2,(H,20,21,23,26)
InChIKeyJLLMGLKMXOUBKS-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.07
Rot. Bonds5

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide (PubChem CID 71223095) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide
PubChem CID71223095
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCOCC1
InChIInChI=1S/C19H28N6O2/c26-19(15-5-11-27-12-6-15)23-17-16-13-22-25(18(16)21-14-20-17)10-9-24-7-3-1-2-4-8-24/h13-15H,1-12H2,(H,20,21,23,26)
InChIKeyJLLMGLKMXOUBKS-UHFFFAOYSA-N
XLogP2.07
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]oxane-4-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide (CID 71223095) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCOCC1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide?
The InChIKey is JLLMGLKMXOUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c26-19(15-5-11-27-12-6-15)23-17-16-13-22-25(18(16)21-14-20-17)10-9-24-7-3-1-2-4-8-24/h13-15H,1-12H2,(H,20,21,23,26).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]oxane-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]oxane-4-carboxamide is sourced from PubChem (CID 71223095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).