3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea

C18H29N7O — CID 126556737

IUPAC3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea
SMILESNC(=O)NCCCc1ncnc2c1cnn2CCCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c19-18(26)20-8-5-7-16-15-13-23-25(17(15)22-14-21-16)12-6-11-24-9-3-1-2-4-10-24/h13-14H,1-12H2,(H3,19,20,26)
InChIKeyWBBXYTXNENMASF-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.69
Rot. Bonds8

About 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea

3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea (PubChem CID 126556737) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea.

Molecular Properties

Compound Name3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea
PubChem CID126556737
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea
SMILESNC(=O)NCCCc1ncnc2c1cnn2CCCN1CCCCCC1
InChIInChI=1S/C18H29N7O/c19-18(26)20-8-5-7-16-15-13-23-25(17(15)22-14-21-16)12-6-11-24-9-3-1-2-4-10-24/h13-14H,1-12H2,(H3,19,20,26)
InChIKeyWBBXYTXNENMASF-UHFFFAOYSA-N
XLogP1.69
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.69
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

N-[1-[4-(azepan-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2-dimethylpropanamide
CID 71223161
1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71226198
[1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropyl]sulfanylurea
CID 175283694
1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 141177025
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-butylthiourea
CID 71488612
1-ethyl-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea;hydrochloride
CID 71223167
1-propyl-3-[1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea;hydrochloride
CID 71223047
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-cyclopropylurea
CID 71223519
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid
CID 71223441
N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 42099679
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylthiourea
CID 71487769
2-pyrrolidin-1-ylethylurea;dihydrochloride
CID 174538220

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea?
The IUPAC name of 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea (CID 126556737) is 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea.
What is the SMILES notation for 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea?
The canonical SMILES for 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea is NC(=O)NCCCc1ncnc2c1cnn2CCCN1CCCCCC1.
What is the InChIKey of 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea?
The InChIKey is WBBXYTXNENMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c19-18(26)20-8-5-7-16-15-13-23-25(17(15)22-14-21-16)12-6-11-24-9-3-1-2-4-10-24/h13-14H,1-12H2,(H3,19,20,26).
What are the key properties of 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea?
3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea has a molecular weight of 359.48 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(azepan-1-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-yl]propylurea is sourced from PubChem (CID 126556737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).