(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

C32H41F2N9O2 — CID 170252760

IUPAC(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)cc3)nc2n1C(/C=C\C=O)=N/N(C)C(C)C
InChIInChI=1S/C32H41F2N9O2/c1-5-16-42-30(45)27-22-35-31(37-29(27)43(42)28(7-6-21-44)38-39(4)23(2)3)36-24-8-10-25(11-9-24)40-17-12-26(13-18-40)41-19-14-32(33,34)15-20-41/h5-11,21-23,26H,1,12-20H2,2-4H3,(H,35,36,37)/b7-6-,38-28+
InChIKeyDREMULQOAWUVCK-JERFPHNPSA-N
MW621.74 g/mol
LogP4.48
Rot. Bonds10

About (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

(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 (PubChem CID 170252760) has the molecular formula C32H41F2N9O2 and a molecular weight of 621.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170252760
Molecular FormulaC32H41F2N9O2
Molecular Weight621.74 g/mol
Exact Mass621.34
IUPAC Name(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)cc3)nc2n1C(/C=C\C=O)=N/N(C)C(C)C
InChIInChI=1S/C32H41F2N9O2/c1-5-16-42-30(45)27-22-35-31(37-29(27)43(42)28(7-6-21-44)38-39(4)23(2)3)36-24-8-10-25(11-9-24)40-17-12-26(13-18-40)41-19-14-32(33,34)15-20-41/h5-11,21-23,26H,1,12-20H2,2-4H3,(H,35,36,37)/b7-6-,38-28+
InChIKeyDREMULQOAWUVCK-JERFPHNPSA-N
XLogP4.48
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(Z,4E)-4-[6-[3-methyl-4-[4-(methylamino)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 170251397
(Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
CID 170251709
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
N-[(E)-[(Z)-1-[6-(3-methyl-4-pyrrolidin-1-ylanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170252581
6-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168756127
(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide
CID 170251217
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
(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
6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899262
N-[(E)-[(Z)-1-[6-[(4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-6-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170253079
(Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
CID 170251340
6-[4-(4-amino-4-methylpiperidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899242

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)cc3)nc2n1C(/C=C\C=O)=N/N(C)C(C)C.
What is the InChIKey of (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?
The InChIKey is DREMULQOAWUVCK-JERFPHNPSA-N. The full InChI is InChI=1S/C32H41F2N9O2/c1-5-16-42-30(45)27-22-35-31(37-29(27)43(42)28(7-6-21-44)38-39(4)23(2)3)36-24-8-10-25(11-9-24)40-17-12-26(13-18-40)41-19-14-32(33,34)15-20-41/h5-11,21-23,26H,1,12-20H2,2-4H3,(H,35,36,37)/b7-6-,38-28+.
What are the key properties of (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?
(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 has a molecular weight of 621.74 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170252760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).