N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C48H39FN14O2 — CID 163280740

About N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163280740) has the molecular formula C48H39FN14O2 and a molecular weight of 862.93 g/mol. Its IUPAC name is N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163280740
• Molecular Formula: C48H39FN14O2
• Molecular Weight: 862.93 g/mol
• Exact Mass: 862.34
• IUPAC Name: N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(Cc4ccc(-c5ccc(NC(=O)C=C)cc5Nc5ccnc(Nc6cnn(C)c6)n5)cc4)c3)ncc2C#Cc2ccccc2)c1
• InChI: InChI=1S/C48H39FN14O2/c1-4-44(64)54-35-17-19-39(41(23-35)58-43-21-22-50-47(60-43)56-37-26-52-62(3)29-37)33-14-12-32(13-15-33)28-63-30-38(27-53-63)57-48-51-25-34(16-11-31-9-7-6-8-10-31)46(61-48)59-42-24-36(18-20-40(42)49)55-45(65)5-2/h4-10,12-15,17-27,29-30H,1-2,28H2,3H3,(H,54,64)(H,55,65)(H2,50,56,58,60)(H2,51,57,59,61)
• InChIKey: HFUMZVFIWLKUML-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 193.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.93
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163280740) is N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(Cc4ccc(-c5ccc(NC(=O)C=C)cc5Nc5ccnc(Nc6cnn(C)c6)n5)cc4)c3)ncc2C#Cc2ccccc2)c1.

What is the InChIKey of N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HFUMZVFIWLKUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39FN14O2/c1-4-44(64)54-35-17-19-39(41(23-35)58-43-21-22-50-47(60-43)56-37-26-52-62(3)29-37)33-14-12-32(13-15-33)28-63-30-38(27-53-63)57-48-51-25-34(16-11-31-9-7-6-8-10-31)46(61-48)59-42-24-36(18-20-40(42)49)55-45(65)5-2/h4-10,12-15,17-27,29-30H,1-2,28H2,3H3,(H,54,64)(H,55,65)(H2,50,56,58,60)(H2,51,57,59,61).

What are the key properties of N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 862.93 g/mol, XLogP of 8.67, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-[[4-[2-fluoro-5-(prop-2-enoylamino)anilino]-5-(2-phenylethynyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163280740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).