N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen

C28H30FN7O2 — CID 159555595

About N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen

N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen (PubChem CID 159555595) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
• PubChem CID: 159555595
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(CC4)CC5)cc3)ncc2F)c1.N#N
• InChI: InChI=1S/C28H30FN5O2.N2/c1-2-25(35)31-21-4-3-5-22(16-21)32-26-24(29)17-30-27(34-26)33-20-6-8-23(9-7-20)36-18-28-13-10-19(11-14-28)12-15-28;1-2/h2-9,16-17,19H,1,10-15,18H2,(H,31,35)(H2,30,32,33,34)
• InChIKey: MFYHJAJCWFTADP-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 135.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen?

The IUPAC name of N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen (CID 159555595) is N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen.

What is the SMILES notation for N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen?

The canonical SMILES for N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(CC4)CC5)cc3)ncc2F)c1.N#N.

What is the InChIKey of N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen?

The InChIKey is MFYHJAJCWFTADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2.N2/c1-2-25(35)31-21-4-3-5-22(16-21)32-26-24(29)17-30-27(34-26)33-20-6-8-23(9-7-20)36-18-28-13-10-19(11-14-28)12-15-28;1-2/h2-9,16-17,19H,1,10-15,18H2,(H,31,35)(H2,30,32,33,34);.

What are the key properties of N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen?

N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen has a molecular weight of 515.59 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen is sourced from PubChem (CID 159555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).