2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine

C10H12N8 — CID 89107480

IUPAC2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine
SMILESC=C(/C=C\N=C(N)N)c1[nH]nc2ncnc(N)c12
InChIInChI=1S/C10H12N8/c1-5(2-3-14-10(12)13)7-6-8(11)15-4-16-9(6)18-17-7/h2-4H,1H2,(H4,12,13,14)(H3,11,15,16,17,18)/b3-2-
InChIKeyWUJHCYUWEKNXBD-IHWYPQMZSA-N
MW244.26 g/mol
LogP-0.26
Rot. Bonds3

About 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine

2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine (PubChem CID 89107480) has the molecular formula C10H12N8 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine.

Molecular Properties

Compound Name2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine
PubChem CID89107480
Molecular FormulaC10H12N8
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine
SMILESC=C(/C=C\N=C(N)N)c1[nH]nc2ncnc(N)c12
InChIInChI=1S/C10H12N8/c1-5(2-3-14-10(12)13)7-6-8(11)15-4-16-9(6)18-17-7/h2-4H,1H2,(H4,12,13,14)(H3,11,15,16,17,18)/b3-2-
InChIKeyWUJHCYUWEKNXBD-IHWYPQMZSA-N
XLogP-0.26
TPSA144.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine?
The IUPAC name of 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine (CID 89107480) is 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine.
What is the SMILES notation for 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine?
The canonical SMILES for 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine is C=C(/C=C\N=C(N)N)c1[nH]nc2ncnc(N)c12.
What is the InChIKey of 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine?
The InChIKey is WUJHCYUWEKNXBD-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H12N8/c1-5(2-3-14-10(12)13)7-6-8(11)15-4-16-9(6)18-17-7/h2-4H,1H2,(H4,12,13,14)(H3,11,15,16,17,18)/b3-2-.
What are the key properties of 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine?
2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine has a molecular weight of 244.26 g/mol, XLogP of -0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)buta-1,3-dienyl]guanidine is sourced from PubChem (CID 89107480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).