N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H31FN6O2 — CID 153244397

About N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 153244397) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 153244397
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(=O)C45CCC(N)(CC4)CC5)cc3)ncc2F)c1
• InChI: InChI=1S/C29H31FN6O2/c1-2-25(38)33-21-4-3-5-22(17-21)34-26-23(30)18-32-27(36-26)35-20-8-6-19(7-9-20)16-24(37)28-10-13-29(31,14-11-28)15-12-28/h2-9,17-18H,1,10-16,31H2,(H,33,38)(H2,32,34,35,36)
• InChIKey: WSBZXRWIPORFQD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
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-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 153244397) is N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(=O)C45CCC(N)(CC4)CC5)cc3)ncc2F)c1.

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

The InChIKey is WSBZXRWIPORFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-2-25(38)33-21-4-3-5-22(17-21)34-26-23(30)18-32-27(36-26)35-20-8-6-19(7-9-20)16-24(37)28-10-13-29(31,14-11-28)15-12-28/h2-9,17-18H,1,10-16,31H2,(H,33,38)(H2,32,34,35,36).

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

N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 514.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 153244397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).