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

C20H30N6O — CID 71222985

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCCC1
InChIInChI=1S/C20H30N6O/c27-20(16-8-4-3-5-9-16)24-18-17-14-23-26(19(17)22-15-21-18)13-12-25-10-6-1-2-7-11-25/h14-16H,1-13H2,(H,21,22,24,27)
InChIKeyOTXFTSZZTMLEKQ-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.22
Rot. Bonds5

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

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide (PubChem CID 71222985) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide
PubChem CID71222985
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCCC1
InChIInChI=1S/C20H30N6O/c27-20(16-8-4-3-5-9-16)24-18-17-14-23-26(19(17)22-15-21-18)13-12-25-10-6-1-2-7-11-25/h14-16H,1-13H2,(H,21,22,24,27)
InChIKeyOTXFTSZZTMLEKQ-UHFFFAOYSA-N
XLogP3.22
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-butylurea hydrochloride
CID 71222835
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclohexanecarboxamide maleate
CID 71222995
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopentanecarboxamide maleate
CID 71223000
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 71223095
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,4-difluorocyclohexanecarbox-amide maleate
CID 71223100
N-(1-(4-(azepan-1-yl)butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223161
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopentanecarboxamide maleate
CID 71223185
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,2,3,3-tetramethylcyclopropane-carboxamide citrate
CID 71223204
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
CID 71223208
N-(1-[2-(Piperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-adamantylcarboxamide maleate
CID 71223247
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-tert-butylurea hydrochloride
CID 71223250
N-(1-(2-(Piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223252

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide (CID 71222985) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCCC1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide?
The InChIKey is OTXFTSZZTMLEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c27-20(16-8-4-3-5-9-16)24-18-17-14-23-26(19(17)22-15-21-18)13-12-25-10-6-1-2-7-11-25/h14-16H,1-13H2,(H,21,22,24,27).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclohexanecarboxamide has a molecular weight of 370.50 g/mol, XLogP of 3.22, 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]cyclohexanecarboxamide is sourced from PubChem (CID 71222985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).