(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal

C30H38FN7O2 — CID 170255757

IUPAC(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)c(C)c3)nc2n1C(/C=C(/F)C=O)=C/N(C)C(C)C
InChIInChI=1S/C30H38FN7O2/c1-7-12-37-29(40)27-17-32-30(33-24-8-9-26(21(4)15-24)22-10-13-35(5)14-11-22)34-28(27)38(37)25(16-23(31)19-39)18-36(6)20(2)3/h7-9,15-20,22H,1,10-14H2,2-6H3,(H,32,33,34)/b23-16+,25-18+
InChIKeyMUVNYNZYAYVKKM-OMFXKEETSA-N
MW547.68 g/mol
LogP4.83
Rot. Bonds10

About (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal

(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal (PubChem CID 170255757) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal
PubChem CID170255757
Molecular FormulaC30H38FN7O2
Molecular Weight547.68 g/mol
Exact Mass547.31
IUPAC Name(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)c(C)c3)nc2n1C(/C=C(/F)C=O)=C/N(C)C(C)C
InChIInChI=1S/C30H38FN7O2/c1-7-12-37-29(40)27-17-32-30(33-24-8-9-26(21(4)15-24)22-10-13-35(5)14-11-22)34-28(27)38(37)25(16-23(31)19-39)18-36(6)20(2)3/h7-9,15-20,22H,1,10-14H2,2-6H3,(H,32,33,34)/b23-16+,25-18+
InChIKeyMUVNYNZYAYVKKM-OMFXKEETSA-N
XLogP4.83
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170251855
(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
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
N-[(1E,3Z)-2-[6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide
CID 170253383
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899241
6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555895
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170315
(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
2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
CID 172628836
1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555978
3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide
CID 67172116

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal?
The IUPAC name of (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal (CID 170255757) is (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)c(C)c3)nc2n1C(/C=C(/F)C=O)=C/N(C)C(C)C.
What is the InChIKey of (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal?
The InChIKey is MUVNYNZYAYVKKM-OMFXKEETSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-7-12-37-29(40)27-17-32-30(33-24-8-9-26(21(4)15-24)22-10-13-35(5)14-11-22)34-28(27)38(37)25(16-23(31)19-39)18-36(6)20(2)3/h7-9,15-20,22H,1,10-14H2,2-6H3,(H,32,33,34)/b23-16+,25-18+.
What are the key properties of (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal?
(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal has a molecular weight of 547.68 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal is sourced from PubChem (CID 170255757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).