N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane

C28H34F4N8O2 — CID 145279163

About N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane

N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane (PubChem CID 145279163) has the molecular formula C28H34F4N8O2 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane
• PubChem CID: 145279163
• Molecular Formula: C28H34F4N8O2
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCF)C4)nc3OC)ncc2C)c1.CC(F)(F)F
• InChI: InChI=1S/C26H31FN8O2.C2H3F3/c1-4-23(36)30-18-6-5-7-19(14-18)31-24-17(2)15-28-26(34-24)32-21-8-9-22(33-25(21)37-3)29-20-10-12-35(16-20)13-11-27;1-2(3,4)5/h4-9,14-15,20H,1,10-13,16H2,2-3H3,(H,29,33)(H,30,36)(H2,28,31,32,34);1H3
• InChIKey: BZWLLVRRHYGERC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 116.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane?

The IUPAC name of N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane (CID 145279163) is N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane.

What is the SMILES notation for N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane?

The canonical SMILES for N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCF)C4)nc3OC)ncc2C)c1.CC(F)(F)F.

What is the InChIKey of N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane?

The InChIKey is BZWLLVRRHYGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2.C2H3F3/c1-4-23(36)30-18-6-5-7-19(14-18)31-24-17(2)15-28-26(34-24)32-21-8-9-22(33-25(21)37-3)29-20-10-12-35(16-20)13-11-27;1-2(3,4)5/h4-9,14-15,20H,1,10-13,16H2,2-3H3,(H,29,33)(H,30,36)(H2,28,31,32,34);1H3.

What are the key properties of N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane?

N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane has a molecular weight of 590.63 g/mol, XLogP of 5.82, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,1,1-trifluoroethane is sourced from PubChem (CID 145279163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).