6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one

C24H24N8O — CID 171729566

IUPAC6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(c2ccc(Nc3ncc4cnn(-c5ccc6c(c5)C(=O)NC6)c4n3)cc2)CC1
InChIInChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)19-6-3-18(4-7-19)28-24-26-14-17-15-27-32(22(17)29-24)20-5-2-16-13-25-23(33)21(16)12-20/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,33)(H,26,28,29)
InChIKeyWJDXIJUGNHNSOT-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.55
Rot. Bonds4

About 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one

6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 171729566) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID171729566
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(c2ccc(Nc3ncc4cnn(-c5ccc6c(c5)C(=O)NC6)c4n3)cc2)CC1
InChIInChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)19-6-3-18(4-7-19)28-24-26-14-17-15-27-32(22(17)29-24)20-5-2-16-13-25-23(33)21(16)12-20/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,33)(H,26,28,29)
InChIKeyWJDXIJUGNHNSOT-UHFFFAOYSA-N
XLogP2.55
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729602
2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
CID 171729698
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729600
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232555
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934528
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
CID 24998719

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one (CID 171729566) is 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one is CN1CCN(c2ccc(Nc3ncc4cnn(-c5ccc6c(c5)C(=O)NC6)c4n3)cc2)CC1.
What is the InChIKey of 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is WJDXIJUGNHNSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-30-8-10-31(11-9-30)19-6-3-18(4-7-19)28-24-26-14-17-15-27-32(22(17)29-24)20-5-2-16-13-25-23(33)21(16)12-20/h2-7,12,14-15H,8-11,13H2,1H3,(H,25,33)(H,26,28,29).
What are the key properties of 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one?
6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 440.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171729566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).