1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O2 — CID 24856612

IUPAC1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C28H33N7O2/c1-5-13-34-26(36)24-19-29-27(30-21-9-11-22(12-10-21)33-16-14-32(4)15-17-33)31-25(24)35(34)23-8-6-7-20(18-23)28(2,3)37/h5-12,18-19,37H,1,13-17H2,2-4H3,(H,29,30,31)
InChIKeyAUXJOVLMVFCZLM-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.49
Rot. Bonds7

About 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 24856612) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID24856612
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C28H33N7O2/c1-5-13-34-26(36)24-19-29-27(30-21-9-11-22(12-10-21)33-16-14-32(4)15-17-33)31-25(24)35(34)23-8-6-7-20(18-23)28(2,3)37/h5-12,18-19,37H,1,13-17H2,2-4H3,(H,29,30,31)
InChIKeyAUXJOVLMVFCZLM-UHFFFAOYSA-N
XLogP3.49
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 24856612) is 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1.
What is the InChIKey of 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is AUXJOVLMVFCZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-5-13-34-26(36)24-19-29-27(30-21-9-11-22(12-10-21)33-16-14-32(4)15-17-33)31-25(24)35(34)23-8-6-7-20(18-23)28(2,3)37/h5-12,18-19,37H,1,13-17H2,2-4H3,(H,29,30,31).
What are the key properties of 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 499.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 24856612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).