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

C24H28N8O2 — CID 153338806

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIInChI=1S/C24H28N8O2/c1-24(2,34)19-5-4-6-20(27-19)32-21-18(22(33)29-32)15-25-23(28-21)26-16-7-9-17(10-8-16)31-13-11-30(3)12-14-31/h4-10,15,34H,11-14H2,1-3H3,(H,29,33)(H,25,26,28)
InChIKeyFASYQNVBURRMKN-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.23
Rot. Bonds5

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 153338806) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID153338806
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIInChI=1S/C24H28N8O2/c1-24(2,34)19-5-4-6-20(27-19)32-21-18(22(33)29-32)15-25-23(28-21)26-16-7-9-17(10-8-16)31-13-11-30(3)12-14-31/h4-10,15,34H,11-14H2,1-3H3,(H,29,33)(H,25,26,28)
InChIKeyFASYQNVBURRMKN-UHFFFAOYSA-N
XLogP2.23
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 153338806) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FASYQNVBURRMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-24(2,34)19-5-4-6-20(27-19)32-21-18(22(33)29-32)15-25-23(28-21)26-16-7-9-17(10-8-16)31-13-11-30(3)12-14-31/h4-10,15,34H,11-14H2,1-3H3,(H,29,33)(H,25,26,28).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 460.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 153338806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).