2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H24F3N7 — CID 143437005

About 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 143437005) has the molecular formula C22H24F3N7 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 143437005
• Molecular Formula: C22H24F3N7
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C=C(N/C(C)=C/C(C)=N/C)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
• InChI: InChI=1S/C22H24F3N7/c1-13(26-4)11-14(2)29-15(3)16-5-7-17(8-6-16)30-21-31-19-18(9-10-27-19)20(32-21)28-12-22(23,24)25/h5-11,29H,3,12H2,1-2,4H3,(H3,27,28,30,31,32)/b14-11+,26-13+
• InChIKey: VRTOXYQIFGTVNS-QQWYTAMRSA-N
• XLogP: 5.23
• TPSA: 90.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 143437005) is 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=C(N/C(C)=C/C(C)=N/C)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.

What is the InChIKey of 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is VRTOXYQIFGTVNS-QQWYTAMRSA-N. The full InChI is InChI=1S/C22H24F3N7/c1-13(26-4)11-14(2)29-15(3)16-5-7-17(8-6-16)30-21-31-19-18(9-10-27-19)20(32-21)28-12-22(23,24)25/h5-11,29H,3,12H2,1-2,4H3,(H3,27,28,30,31,32)/b14-11+,26-13+.

What are the key properties of 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 443.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143437005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).