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

C76H73F7N12O5 — CID 157091595

IUPAC1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2F)ccc1F
InChIInChI=1S/C26H26F2N4O2.C25H23F3N4O.C25H24F2N4O2/c1-3-20(33)14-18-13-17(7-9-21(18)27)25-22(28)16-29-26(31-25)30-19-8-10-24(34-2)23(15-19)32-11-5-4-6-12-32;1-2-19(33)13-17-12-16(6-8-20(17)26)24-22(28)15-29-25(31-24)30-18-7-9-21(27)23(14-18)32-10-4-3-5-11-32;1-2-19(32)13-17-12-16(6-8-20(17)26)24-21(27)15-28-25(30-24)29-18-7-9-23(33)22(14-18)31-10-4-3-5-11-31/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31);2,6-9,12,14-15H,1,3-5,10-11,13H2,(H,29,30,31);2,6-9,12,14-15,33H,1,3-5,10-11,13H2,(H,28,29,30)
InChIKeyAESPHPQWSKYCTH-UHFFFAOYSA-N
MW1367.48 g/mol
LogP16.21
Rot. Bonds22

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

1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157091595) has the molecular formula C76H73F7N12O5 and a molecular weight of 1367.48 g/mol. Its IUPAC name is 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157091595
Molecular FormulaC76H73F7N12O5
Molecular Weight1367.48 g/mol
Exact Mass1366.57
IUPAC Name1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2F)ccc1F
InChIInChI=1S/C26H26F2N4O2.C25H23F3N4O.C25H24F2N4O2/c1-3-20(33)14-18-13-17(7-9-21(18)27)25-22(28)16-29-26(31-25)30-19-8-10-24(34-2)23(15-19)32-11-5-4-6-12-32;1-2-19(33)13-17-12-16(6-8-20(17)26)24-22(28)15-29-25(31-24)30-18-7-9-21(27)23(14-18)32-10-4-3-5-11-32;1-2-19(32)13-17-12-16(6-8-20(17)26)24-21(27)15-28-25(30-24)29-18-7-9-23(33)22(14-18)31-10-4-3-5-11-31/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31);2,6-9,12,14-15H,1,3-5,10-11,13H2,(H,29,30,31);2,6-9,12,14-15,33H,1,3-5,10-11,13H2,(H,28,29,30)
InChIKeyAESPHPQWSKYCTH-UHFFFAOYSA-N
XLogP16.21
TPSA203.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.48
LogP ≤ 516.21
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-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157091595) is 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-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-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2F)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is AESPHPQWSKYCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2.C25H23F3N4O.C25H24F2N4O2/c1-3-20(33)14-18-13-17(7-9-21(18)27)25-22(28)16-29-26(31-25)30-19-8-10-24(34-2)23(15-19)32-11-5-4-6-12-32;1-2-19(33)13-17-12-16(6-8-20(17)26)24-22(28)15-29-25(31-24)30-18-7-9-21(27)23(14-18)32-10-4-3-5-11-32;1-2-19(32)13-17-12-16(6-8-20(17)26)24-21(27)15-28-25(30-24)29-18-7-9-23(33)22(14-18)31-10-4-3-5-11-31/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31);2,6-9,12,14-15H,1,3-5,10-11,13H2,(H,29,30,31);2,6-9,12,14-15,33H,1,3-5,10-11,13H2,(H,28,29,30).
What are the key properties of 1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 1367.48 g/mol, XLogP of 16.21, 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-[5-fluoro-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157091595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).