N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H31FN6O2 — CID 163793982

About N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163793982) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163793982
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCC4CCN(C)CC4)cc3)ncc2F)c1
• InChI: InChI=1S/C27H31FN6O2/c1-3-25(35)30-22-5-4-6-23(15-22)31-26-24(28)16-29-27(33-26)32-21-9-7-19(8-10-21)17-36-18-20-11-13-34(2)14-12-20/h3-10,15-16,20H,1,11-14,17-18H2,2H3,(H,30,35)(H2,29,31,32,33)
• InChIKey: MZEJTNZSWKXSNQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163793982) is N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(COCC4CCN(C)CC4)cc3)ncc2F)c1.

What is the InChIKey of N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MZEJTNZSWKXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-3-25(35)30-22-5-4-6-23(15-22)31-26-24(28)16-29-27(33-26)32-21-9-7-19(8-10-21)17-36-18-20-11-13-34(2)14-12-20/h3-10,15-16,20H,1,11-14,17-18H2,2H3,(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 490.58 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163793982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).