5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C28H24F4N8 — CID 154476101

About 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 154476101) has the molecular formula C28H24F4N8 and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 154476101
• Molecular Formula: C28H24F4N8
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.21
• IUPAC Name: 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C/C=C(/Nc1ccc(F)cn1)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cn(C)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H24F4N8/c1-3-22(39-23-9-8-19(29)13-34-23)20-10-18(28(30,31)32)12-36-26(20)35-11-16-4-6-17(7-5-16)21-14-40(2)27-24(21)25(33)37-15-38-27/h3-10,12-15H,11H2,1-2H3,(H,34,39)(H,35,36)(H2,33,37,38)/b22-3+
• InChIKey: BLWSSEWMUQALLF-HEQWTUPCSA-N
• XLogP: 6.25
• TPSA: 106.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 154476101) is 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C/C=C(/Nc1ccc(F)cn1)c1cc(C(F)(F)F)cnc1NCc1ccc(-c2cn(C)c3ncnc(N)c23)cc1.

What is the InChIKey of 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BLWSSEWMUQALLF-HEQWTUPCSA-N. The full InChI is InChI=1S/C28H24F4N8/c1-3-22(39-23-9-8-19(29)13-34-23)20-10-18(28(30,31)32)12-36-26(20)35-11-16-4-6-17(7-5-16)21-14-40(2)27-24(21)25(33)37-15-38-27/h3-10,12-15H,11H2,1-2H3,(H,34,39)(H,35,36)(H2,33,37,38)/b22-3+.

What are the key properties of 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 548.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[[3-[(E)-1-[(5-fluoro-2-pyridinyl)amino]prop-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 154476101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).