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

C17H27N7O — CID 71223296

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C17H27N7O/c1-13(2)21-17(25)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-5-3-4-6-8-23/h11-13H,3-10H2,1-2H3,(H2,18,19,21,22,25)
InChIKeyYWXXTHVPXUZNGG-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.23
Rot. Bonds5

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

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea (PubChem CID 71223296) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea
PubChem CID71223296
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIInChI=1S/C17H27N7O/c1-13(2)21-17(25)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-5-3-4-6-8-23/h11-13H,3-10H2,1-2H3,(H2,18,19,21,22,25)
InChIKeyYWXXTHVPXUZNGG-UHFFFAOYSA-N
XLogP2.23
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11289252
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-butylurea hydrochloride
CID 71222835
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-(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-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,2,3,3-tetramethylcyclopropane-carboxamide citrate
CID 71223204
1-Cyclopentyl-3-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)urea hydrochloride
CID 71223206
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
CID 71223208
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 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea (CID 71223296) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea?
The InChIKey is YWXXTHVPXUZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-13(2)21-17(25)22-15-14-11-20-24(16(14)19-12-18-15)10-9-23-7-5-3-4-6-8-23/h11-13H,3-10H2,1-2H3,(H2,18,19,21,22,25).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propan-2-ylurea has a molecular weight of 345.45 g/mol, XLogP of 2.23, 5 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-propan-2-ylurea is sourced from PubChem (CID 71223296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).