1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane

C36H54N8O2 — CID 178085994

IUPAC1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C(/C=C\C=C\C(C)(C)O)=N\C.CCCCCCCC
InChIInChI=1S/C28H36N8O2.C8H18/c1-6-15-35-26(37)23-20-30-27(31-21-10-12-22(13-11-21)34-18-16-33(5)17-19-34)32-25(23)36(35)24(29-4)9-7-8-14-28(2,3)38;1-3-5-7-8-6-4-2/h6-14,20,38H,1,15-19H2,2-5H3,(H,30,31,32);3-8H2,1-2H3/b9-7-,14-8+,29-24-;
InChIKeyAYQZRQJVRKFBJH-UNIWNPLTSA-N
MW630.88 g/mol
LogP6.40
Rot. Bonds13

About 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane

1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane (PubChem CID 178085994) has the molecular formula C36H54N8O2 and a molecular weight of 630.88 g/mol. Its IUPAC name is 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane.

Molecular Properties

Compound Name1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane
PubChem CID178085994
Molecular FormulaC36H54N8O2
Molecular Weight630.88 g/mol
Exact Mass630.44
IUPAC Name1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C(/C=C\C=C\C(C)(C)O)=N\C.CCCCCCCC
InChIInChI=1S/C28H36N8O2.C8H18/c1-6-15-35-26(37)23-20-30-27(31-21-10-12-22(13-11-21)34-18-16-33(5)17-19-34)32-25(23)36(35)24(29-4)9-7-8-14-28(2,3)38;1-3-5-7-8-6-4-2/h6-14,20,38H,1,15-19H2,2-5H3,(H,30,31,32);3-8H2,1-2H3/b9-7-,14-8+,29-24-;
InChIKeyAYQZRQJVRKFBJH-UNIWNPLTSA-N
XLogP6.40
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane with MolForge

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Related Compounds

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;sulfuric acid
CID 25064695
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methane;N-phosphorosomethanamine
CID 159854023
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;N-phosphorosomethanamine;propan-2-ol
CID 158266172
1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 129091290
(Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide
CID 170251561
N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 67171277
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
7-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]heptanoic acid
CID 169226190
N-[(E)-[(Z)-1-[3-oxo-2-prop-2-enyl-6-[4-(3,4,5-trimethylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170252636
6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282667
(Z,4E)-4-[6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
CID 170252760
1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524217

Frequently Asked Questions

What is the IUPAC name of 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane?
The IUPAC name of 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane (CID 178085994) is 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane.
What is the SMILES notation for 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane?
The canonical SMILES for 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1C(/C=C\C=C\C(C)(C)O)=N\C.CCCCCCCC.
What is the InChIKey of 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane?
The InChIKey is AYQZRQJVRKFBJH-UNIWNPLTSA-N. The full InChI is InChI=1S/C28H36N8O2.C8H18/c1-6-15-35-26(37)23-20-30-27(31-21-10-12-22(13-11-21)34-18-16-33(5)17-19-34)32-25(23)36(35)24(29-4)9-7-8-14-28(2,3)38;1-3-5-7-8-6-4-2/h6-14,20,38H,1,15-19H2,2-5H3,(H,30,31,32);3-8H2,1-2H3/b9-7-,14-8+,29-24-;.
What are the key properties of 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane?
1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane has a molecular weight of 630.88 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-[(1Z,3E)-5-hydroxy-5-methylhexa-1,3-dienyl]-N-methylcarbonimidoyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;octane is sourced from PubChem (CID 178085994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).