3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C27H31N5O2 — CID 69429477

IUPAC3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC/C=C(\Cn1nc2c(c1-c1cccc(N)c1)c(=O)n(C)c(=O)n2CC(C)C)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-5-10-21(19-11-7-6-8-12-19)17-32-24(20-13-9-14-22(28)15-20)23-25(29-32)31(16-18(2)3)27(34)30(4)26(23)33/h6-15,18H,5,16-17,28H2,1-4H3/b21-10+
InChIKeyFMNPWMXCFYSDBI-UFFVCSGVSA-N
MW457.58 g/mol
LogP4.30
Rot. Bonds7

About 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69429477) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69429477
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC/C=C(\Cn1nc2c(c1-c1cccc(N)c1)c(=O)n(C)c(=O)n2CC(C)C)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-5-10-21(19-11-7-6-8-12-19)17-32-24(20-13-9-14-22(28)15-20)23-25(29-32)31(16-18(2)3)27(34)30(4)26(23)33/h6-15,18H,5,16-17,28H2,1-4H3/b21-10+
InChIKeyFMNPWMXCFYSDBI-UFFVCSGVSA-N
XLogP4.30
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69429477) is 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is CC/C=C(\Cn1nc2c(c1-c1cccc(N)c1)c(=O)n(C)c(=O)n2CC(C)C)c1ccccc1.
What is the InChIKey of 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is FMNPWMXCFYSDBI-UFFVCSGVSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-10-21(19-11-7-6-8-12-19)17-32-24(20-13-9-14-22(28)15-20)23-25(29-32)31(16-18(2)3)27(34)30(4)26(23)33/h6-15,18H,5,16-17,28H2,1-4H3/b21-10+.
What are the key properties of 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 457.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-5-methyl-7-(2-methylpropyl)-2-[(Z)-2-phenylpent-2-enyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69429477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).