5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

C17H19ClN6 — CID 139219210

IUPAC5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESC/C=N/Nc1nc(-c2ccc(Cl)cc2)nc2c(CCC)nn(C)c12
InChIInChI=1S/C17H19ClN6/c1-4-6-13-14-15(24(3)23-13)17(22-19-5-2)21-16(20-14)11-7-9-12(18)10-8-11/h5,7-10H,4,6H2,1-3H3,(H,20,21,22)/b19-5+
InChIKeyUHUAZXJMDFKUQI-PTXOJBNSSA-N
MW342.83 g/mol
LogP4.05
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine

5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 139219210) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID139219210
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESC/C=N/Nc1nc(-c2ccc(Cl)cc2)nc2c(CCC)nn(C)c12
InChIInChI=1S/C17H19ClN6/c1-4-6-13-14-15(24(3)23-13)17(22-19-5-2)21-16(20-14)11-7-9-12(18)10-8-11/h5,7-10H,4,6H2,1-3H3,(H,20,21,22)/b19-5+
InChIKeyUHUAZXJMDFKUQI-PTXOJBNSSA-N
XLogP4.05
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine (CID 139219210) is 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is C/C=N/Nc1nc(-c2ccc(Cl)cc2)nc2c(CCC)nn(C)c12.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is UHUAZXJMDFKUQI-PTXOJBNSSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-4-6-13-14-15(24(3)23-13)17(22-19-5-2)21-16(20-14)11-7-9-12(18)10-8-11/h5,7-10H,4,6H2,1-3H3,(H,20,21,22)/b19-5+.
What are the key properties of 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine?
5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 342.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(E)-ethylideneamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 139219210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).