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

C18H29N7O — CID 71222835

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26)
InChIKeyHIOSWAKUGIPUHL-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.62
Rot. Bonds7

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea (PubChem CID 71222835) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea
PubChem CID71222835
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea
SMILESCCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26)
InChIKeyHIOSWAKUGIPUHL-UHFFFAOYSA-N
XLogP2.62
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11289252
2-decyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11380352
2-nonyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11149670
2-octyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11242074
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclohexanecarboxamide maleate
CID 71222985
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-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide hydrochloride
CID 71223119
N-(1-(4-(azepan-1-yl)butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223161
1-Ethyl-3-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)urea hydrochloride
CID 71223168
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopentanecarboxamide maleate
CID 71223185

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea (CID 71222835) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea is CCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea?
The InChIKey is HIOSWAKUGIPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-2-3-8-19-18(26)23-16-15-13-22-25(17(15)21-14-20-16)12-11-24-9-6-4-5-7-10-24/h13-14H,2-12H2,1H3,(H2,19,20,21,23,26).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea has a molecular weight of 359.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylurea is sourced from PubChem (CID 71222835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).