6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H25N7O — CID 167968460

IUPAC6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(Nc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C23H25N7O/c1-2-28-12-14-29(15-13-28)18-10-8-17(9-11-18)25-23-26-21-20(22(31)27-23)16-24-30(21)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H2,25,26,27,31)
InChIKeyMJCPRYAMXVZKOC-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.99
Rot. Bonds5

About 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167968460) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167968460
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCN(c2ccc(Nc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C23H25N7O/c1-2-28-12-14-29(15-13-28)18-10-8-17(9-11-18)25-23-26-21-20(22(31)27-23)16-24-30(21)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H2,25,26,27,31)
InChIKeyMJCPRYAMXVZKOC-UHFFFAOYSA-N
XLogP2.99
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258334
6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274782
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
1-phenyl-6-[(2-piperidin-1-ylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262155
6-[(1-methylcyclopentyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275297
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258316
6-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274788
6-[2-[4-(hydroxymethyl)phenyl]ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273758
6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269912
6-[(1-tert-butylpiperidin-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275125
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136783626
6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989463

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 167968460) is 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCN1CCN(c2ccc(Nc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MJCPRYAMXVZKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-28-12-14-29(15-13-28)18-10-8-17(9-11-18)25-23-26-21-20(22(31)27-23)16-24-30(21)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H2,25,26,27,31).
What are the key properties of 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 415.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167968460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).