1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C9H8N6O — CID 13011920

IUPAC1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESC#CCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H8N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h1,4-5H,3H2,(H3,10,11,12,13,14,15,16)
InChIKeyUGNRHBCLWJIXBC-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.11
Rot. Bonds2

About 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 13011920) has the molecular formula C9H8N6O and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID13011920
Molecular FormulaC9H8N6O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESC#CCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H8N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h1,4-5H,3H2,(H3,10,11,12,13,14,15,16)
InChIKeyUGNRHBCLWJIXBC-UHFFFAOYSA-N
XLogP0.11
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 13011920) is 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is C#CCNC(=O)Nc1ncnc2[nH]ncc12.
What is the InChIKey of 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is UGNRHBCLWJIXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h1,4-5H,3H2,(H3,10,11,12,13,14,15,16).
What are the key properties of 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 216.20 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 13011920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).