1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid

C21H31N7O5 — CID 71223441

IUPAC1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H27N7O.C4H4O4/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25);1-2H,(H,5,6)(H,7,8)
InChIKeyLPVWBJSOOSQRNO-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.95
Rot. Bonds8

About 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid

1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid (PubChem CID 71223441) has the molecular formula C21H31N7O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid
PubChem CID71223441
Molecular FormulaC21H31N7O5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Name1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid
SMILESCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H27N7O.C4H4O4/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25);1-2H,(H,5,6)(H,7,8)
InChIKeyLPVWBJSOOSQRNO-UHFFFAOYSA-N
XLogP1.95
TPSA162.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid?
The IUPAC name of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid (CID 71223441) is 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid.
What is the SMILES notation for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid?
The canonical SMILES for 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid is CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid?
The InChIKey is LPVWBJSOOSQRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O.C4H4O4/c1-2-7-18-17(25)22-15-14-12-21-24(16(14)20-13-19-15)11-10-23-8-5-3-4-6-9-23;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3,(H2,18,19,20,22,25);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid?
1-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-propylurea;but-2-enedioic acid has a molecular weight of 461.52 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-propylurea;but-2-enedioic acid is sourced from PubChem (CID 71223441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).