6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H15BrN6O — CID 162675803

IUPAC6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNc1ccccc1NCc1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C18H15BrN6O/c19-11-5-7-12(8-6-11)25-17-13(9-22-25)18(26)24-16(23-17)10-21-15-4-2-1-3-14(15)20/h1-9,21H,10,20H2,(H,23,24,26)
InChIKeyPNDVBTSXOVWGKY-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.07
Rot. Bonds4

About 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162675803) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162675803
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESNc1ccccc1NCc1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C18H15BrN6O/c19-11-5-7-12(8-6-11)25-17-13(9-22-25)18(26)24-16(23-17)10-21-15-4-2-1-3-14(15)20/h1-9,21H,10,20H2,(H,23,24,26)
InChIKeyPNDVBTSXOVWGKY-UHFFFAOYSA-N
XLogP3.07
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 162675803) is 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Nc1ccccc1NCc1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PNDVBTSXOVWGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O/c19-11-5-7-12(8-6-11)25-17-13(9-22-25)18(26)24-16(23-17)10-21-15-4-2-1-3-14(15)20/h1-9,21H,10,20H2,(H,23,24,26).
What are the key properties of 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoanilino)methyl]-1-(4-bromophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162675803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).