7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione

C17H22N6O2 — CID 14100217

IUPAC7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCCCCn1c(=O)c2c(NC)[nH]nc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C17H22N6O2/c1-3-4-9-22-16(24)13-14(19-2)20-21-15(13)23(17(22)25)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H2,19,20,21)
InChIKeyCLVPEDPUVRBUJS-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.36
Rot. Bonds6

About 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione

7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 14100217) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID14100217
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCCCCn1c(=O)c2c(NC)[nH]nc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C17H22N6O2/c1-3-4-9-22-16(24)13-14(19-2)20-21-15(13)23(17(22)25)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H2,19,20,21)
InChIKeyCLVPEDPUVRBUJS-UHFFFAOYSA-N
XLogP1.36
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 14100217) is 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione is CCCCn1c(=O)c2c(NC)[nH]nc2n(Cc2ccc(N)cc2)c1=O.
What is the InChIKey of 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is CLVPEDPUVRBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-4-9-22-16(24)13-14(19-2)20-21-15(13)23(17(22)25)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 342.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methyl]-5-butyl-3-(methylamino)-2H-pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 14100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).