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

C19H28N6O — CID 71223000

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCC1
InChIInChI=1S/C19H28N6O/c26-19(15-7-3-4-8-15)23-17-16-13-22-25(18(16)21-14-20-17)12-11-24-9-5-1-2-6-10-24/h13-15H,1-12H2,(H,20,21,23,26)
InChIKeyYJZRVPYDEZZTOK-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.83
Rot. Bonds5

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide (PubChem CID 71223000) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide
PubChem CID71223000
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCC1
InChIInChI=1S/C19H28N6O/c26-19(15-7-3-4-8-15)23-17-16-13-22-25(18(16)21-14-20-17)12-11-24-9-5-1-2-6-10-24/h13-15H,1-12H2,(H,20,21,23,26)
InChIKeyYJZRVPYDEZZTOK-UHFFFAOYSA-N
XLogP2.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.83
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]cyclopentanecarboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide (CID 71223000) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCC1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide?
The InChIKey is YJZRVPYDEZZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c26-19(15-7-3-4-8-15)23-17-16-13-22-25(18(16)21-14-20-17)12-11-24-9-5-1-2-6-10-24/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]cyclopentanecarboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.83, 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]cyclopentanecarboxamide is sourced from PubChem (CID 71223000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).