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

C25H30N8O2 — CID 59556002

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIInChI=1S/C25H30N8O2/c1-25(2,35)20-6-5-7-21(28-20)33-22-19(23(34)31(33)4)16-26-24(29-22)27-17-8-10-18(11-9-17)32-14-12-30(3)13-15-32/h5-11,16,35H,12-15H2,1-4H3,(H,26,27,29)
InChIKeyBVVMGUQEMUEAHE-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.24
Rot. Bonds5

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59556002) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID59556002
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIInChI=1S/C25H30N8O2/c1-25(2,35)20-6-5-7-21(28-20)33-22-19(23(34)31(33)4)16-26-24(29-22)27-17-8-10-18(11-9-17)32-14-12-30(3)13-15-32/h5-11,16,35H,12-15H2,1-4H3,(H,26,27,29)
InChIKeyBVVMGUQEMUEAHE-UHFFFAOYSA-N
XLogP2.24
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 59556002) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BVVMGUQEMUEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-25(2,35)20-6-5-7-21(28-20)33-22-19(23(34)31(33)4)16-26-24(29-22)27-17-8-10-18(11-9-17)32-14-12-30(3)13-15-32/h5-11,16,35H,12-15H2,1-4H3,(H,26,27,29).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 474.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59556002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).