1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C36H37FN8O2 — CID 157072105

IUPAC1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1
InChIInChI=1S/C36H37FN8O2/c1-2-29(46)21-24-8-6-9-25(20-24)33-32-34(38-27-12-13-31(30(37)23-27)45-16-18-47-19-17-45)42-43-35(32)41-36(40-33)39-26-10-7-11-28(22-26)44-14-4-3-5-15-44/h2,6-13,20,22-23H,1,3-5,14-19,21H2,(H3,38,39,40,41,42,43)
InChIKeyZXVZWXYFJMKWAK-UHFFFAOYSA-N
MW632.74 g/mol
LogP6.77
Rot. Bonds10

About 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157072105) has the molecular formula C36H37FN8O2 and a molecular weight of 632.74 g/mol. Its IUPAC name is 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157072105
Molecular FormulaC36H37FN8O2
Molecular Weight632.74 g/mol
Exact Mass632.30
IUPAC Name1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1
InChIInChI=1S/C36H37FN8O2/c1-2-29(46)21-24-8-6-9-25(20-24)33-32-34(38-27-12-13-31(30(37)23-27)45-16-18-47-19-17-45)42-43-35(32)41-36(40-33)39-26-10-7-11-28(22-26)44-14-4-3-5-15-44/h2,6-13,20,22-23H,1,3-5,14-19,21H2,(H3,38,39,40,41,42,43)
InChIKeyZXVZWXYFJMKWAK-UHFFFAOYSA-N
XLogP6.77
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157072105) is 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Nc4ccc(N5CCOCC5)c(F)c4)c23)c1.
What is the InChIKey of 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is ZXVZWXYFJMKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O2/c1-2-29(46)21-24-8-6-9-25(20-24)33-32-34(38-27-12-13-31(30(37)23-27)45-16-18-47-19-17-45)42-43-35(32)41-36(40-33)39-26-10-7-11-28(22-26)44-14-4-3-5-15-44/h2,6-13,20,22-23H,1,3-5,14-19,21H2,(H3,38,39,40,41,42,43).
What are the key properties of 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 632.74 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).