1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C76H76F4N12O5 — CID 161224344

IUPAC1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(O)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(OC)c(N4CCCCC4)c3)n2)ccc1F
InChIInChI=1S/C26H27FN4O2.C25H24F2N4O.C25H25FN4O2/c1-3-21(32)16-19-15-18(7-9-22(19)27)23-11-12-28-26(30-23)29-20-8-10-25(33-2)24(17-20)31-13-5-4-6-14-31;1-2-20(32)15-18-14-17(6-8-21(18)26)23-10-11-28-25(30-23)29-19-7-9-22(27)24(16-19)31-12-4-3-5-13-31;1-2-20(31)15-18-14-17(6-8-21(18)26)22-10-11-27-25(29-22)28-19-7-9-24(32)23(16-19)30-12-4-3-5-13-30/h3,7-12,15,17H,1,4-6,13-14,16H2,2H3,(H,28,29,30);2,6-11,14,16H,1,3-5,12-13,15H2,(H,28,29,30);2,6-11,14,16,32H,1,3-5,12-13,15H2,(H,27,28,29)
InChIKeyUXXQYFHLNFQDEF-UHFFFAOYSA-N
MW1313.52 g/mol
LogP15.80
Rot. Bonds22

About 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161224344) has the molecular formula C76H76F4N12O5 and a molecular weight of 1313.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID161224344
Molecular FormulaC76H76F4N12O5
Molecular Weight1313.52 g/mol
Exact Mass1312.60
IUPAC Name1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(O)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(OC)c(N4CCCCC4)c3)n2)ccc1F
InChIInChI=1S/C26H27FN4O2.C25H24F2N4O.C25H25FN4O2/c1-3-21(32)16-19-15-18(7-9-22(19)27)23-11-12-28-26(30-23)29-20-8-10-25(33-2)24(17-20)31-13-5-4-6-14-31;1-2-20(32)15-18-14-17(6-8-21(18)26)23-10-11-28-25(30-23)29-19-7-9-22(27)24(16-19)31-12-4-3-5-13-31;1-2-20(31)15-18-14-17(6-8-21(18)26)22-10-11-27-25(29-22)28-19-7-9-24(32)23(16-19)30-12-4-3-5-13-30/h3,7-12,15,17H,1,4-6,13-14,16H2,2H3,(H,28,29,30);2,6-11,14,16H,1,3-5,12-13,15H2,(H,28,29,30);2,6-11,14,16,32H,1,3-5,12-13,15H2,(H,27,28,29)
InChIKeyUXXQYFHLNFQDEF-UHFFFAOYSA-N
XLogP15.80
TPSA203.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.52
LogP ≤ 515.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159141230
1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158706413
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161103207
1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158230179
1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158501429
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709
(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
CID 159581350
tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
CID 71276742
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 68706910
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161224344) is 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(O)c(N4CCCCC4)c3)n2)ccc1F.C=CC(=O)Cc1cc(-c2ccnc(Nc3ccc(OC)c(N4CCCCC4)c3)n2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is UXXQYFHLNFQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2.C25H24F2N4O.C25H25FN4O2/c1-3-21(32)16-19-15-18(7-9-22(19)27)23-11-12-28-26(30-23)29-20-8-10-25(33-2)24(17-20)31-13-5-4-6-14-31;1-2-20(32)15-18-14-17(6-8-21(18)26)23-10-11-28-25(30-23)29-19-7-9-22(27)24(16-19)31-12-4-3-5-13-31;1-2-20(31)15-18-14-17(6-8-21(18)26)22-10-11-27-25(29-22)28-19-7-9-24(32)23(16-19)30-12-4-3-5-13-30/h3,7-12,15,17H,1,4-6,13-14,16H2,2H3,(H,28,29,30);2,6-11,14,16H,1,3-5,12-13,15H2,(H,28,29,30);2,6-11,14,16,32H,1,3-5,12-13,15H2,(H,27,28,29).
What are the key properties of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 1313.52 g/mol, XLogP of 15.80, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161224344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).