1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C16H18N6O — CID 13011931

IUPAC1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C16H18N6O/c23-16(17-9-5-4-8-12-6-2-1-3-7-12)21-14-13-10-20-22-15(13)19-11-18-14/h1-3,6-7,10-11H,4-5,8-9H2,(H3,17,18,19,20,21,22,23)
InChIKeyCSQDKTPZBGCMRH-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.50
Rot. Bonds6

About 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 13011931) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID13011931
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESO=C(NCCCCc1ccccc1)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C16H18N6O/c23-16(17-9-5-4-8-12-6-2-1-3-7-12)21-14-13-10-20-22-15(13)19-11-18-14/h1-3,6-7,10-11H,4-5,8-9H2,(H3,17,18,19,20,21,22,23)
InChIKeyCSQDKTPZBGCMRH-UHFFFAOYSA-N
XLogP2.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 13011931) is 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is O=C(NCCCCc1ccccc1)Nc1ncnc2[nH]ncc12.
What is the InChIKey of 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is CSQDKTPZBGCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c23-16(17-9-5-4-8-12-6-2-1-3-7-12)21-14-13-10-20-22-15(13)19-11-18-14/h1-3,6-7,10-11H,4-5,8-9H2,(H3,17,18,19,20,21,22,23).
What are the key properties of 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 310.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 13011931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).