[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea

C6H6ClN7O — CID 10585419

IUPAC[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea
SMILESNC(=O)NNc1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C6H6ClN7O/c7-5-10-3-2(1-9-12-3)4(11-5)13-14-6(8)15/h1H,(H3,8,14,15)(H2,9,10,11,12,13)
InChIKeyNPEPTNPBZIPUFY-UHFFFAOYSA-N
MW227.62 g/mol
LogP0.00
Rot. Bonds2

About [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea

[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea (PubChem CID 10585419) has the molecular formula C6H6ClN7O and a molecular weight of 227.62 g/mol. Its IUPAC name is [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea.

Molecular Properties

Compound Name[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea
PubChem CID10585419
Molecular FormulaC6H6ClN7O
Molecular Weight227.62 g/mol
Exact Mass227.03
IUPAC Name[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea
SMILESNC(=O)NNc1nc(Cl)nc2[nH]ncc12
InChIInChI=1S/C6H6ClN7O/c7-5-10-3-2(1-9-12-3)4(11-5)13-14-6(8)15/h1H,(H3,8,14,15)(H2,9,10,11,12,13)
InChIKeyNPEPTNPBZIPUFY-UHFFFAOYSA-N
XLogP0.00
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazolo[3,4-d]pyrimidin-4-amine
CID 75420
N,N-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221159
n-Methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221158
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 221095
N'-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)propanohydrazide
CID 16194259
N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221086
4-N,6-N-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223696
4-Hydrazinyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 219785
4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11789625
N-ethyl-N-propyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 223708
3,5,6,8,10,11-Hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 136748380
4-Ethyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 137651058

Frequently Asked Questions

What is the IUPAC name of [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea?
The IUPAC name of [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea (CID 10585419) is [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea.
What is the SMILES notation for [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea?
The canonical SMILES for [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea is NC(=O)NNc1nc(Cl)nc2[nH]ncc12.
What is the InChIKey of [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea?
The InChIKey is NPEPTNPBZIPUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN7O/c7-5-10-3-2(1-9-12-3)4(11-5)13-14-6(8)15/h1H,(H3,8,14,15)(H2,9,10,11,12,13).
What are the key properties of [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea?
[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea has a molecular weight of 227.62 g/mol, XLogP of 0.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]urea is sourced from PubChem (CID 10585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).