5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C22H18N6O — CID 166625199

IUPAC5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C)n(/N=C/c3c[nH]c4ccccc34)c(=O)c12
InChIInChI=1S/C22H18N6O/c1-14-20-21(28(26-14)17-8-4-3-5-9-17)25-15(2)27(22(20)29)24-13-16-12-23-19-11-7-6-10-18(16)19/h3-13,23H,1-2H3/b24-13+
InChIKeyCLFCAZONQKKBAH-ZMOGYAJESA-N
MW382.43 g/mol
LogP3.56
Rot. Bonds3

About 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166625199) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166625199
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C)n(/N=C/c3c[nH]c4ccccc34)c(=O)c12
InChIInChI=1S/C22H18N6O/c1-14-20-21(28(26-14)17-8-4-3-5-9-17)25-15(2)27(22(20)29)24-13-16-12-23-19-11-7-6-10-18(16)19/h3-13,23H,1-2H3/b24-13+
InChIKeyCLFCAZONQKKBAH-ZMOGYAJESA-N
XLogP3.56
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 166625199) is 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(-c2ccccc2)c2nc(C)n(/N=C/c3c[nH]c4ccccc34)c(=O)c12.
What is the InChIKey of 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CLFCAZONQKKBAH-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18N6O/c1-14-20-21(28(26-14)17-8-4-3-5-9-17)25-15(2)27(22(20)29)24-13-16-12-23-19-11-7-6-10-18(16)19/h3-13,23H,1-2H3/b24-13+.
What are the key properties of 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 382.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1H-indol-3-ylmethylideneamino]-3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).