(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile

C26H22FN5O — CID 11962482

About (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile

(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile (PubChem CID 11962482) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile
• PubChem CID: 11962482
• Molecular Formula: C26H22FN5O
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.18
• IUPAC Name: (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile
• SMILES: Cc1cc(C2CC2)cc(C)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2c(F)c[nH]c12
• InChI: InChI=1S/C26H22FN5O/c1-15-12-19(18-7-8-18)13-16(2)24(15)33-25-23-22(21(27)14-29-23)31-26(32-25)30-20-9-5-17(6-10-20)4-3-11-28/h3-6,9-10,12-14,18,29H,7-8H2,1-2H3,(H,30,31,32)/b4-3+
• InChIKey: DKVMIOXLTJXMCT-ONEGZZNKSA-N
• XLogP: 6.66
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile (CID 11962482) is (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile is Cc1cc(C2CC2)cc(C)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2c(F)c[nH]c12.

What is the InChIKey of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?

The InChIKey is DKVMIOXLTJXMCT-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-15-12-19(18-7-8-18)13-16(2)24(15)33-25-23-22(21(27)14-29-23)31-26(32-25)30-20-9-5-17(6-10-20)4-3-11-28/h3-6,9-10,12-14,18,29H,7-8H2,1-2H3,(H,30,31,32)/b4-3+.

What are the key properties of (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile?

(E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile has a molecular weight of 439.49 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-(4-cyclopropyl-2,6-dimethylphenoxy)-7-fluoro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 11962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).