(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol

C22H20ClFN4O2 — CID 71024200

About (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol

(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol (PubChem CID 71024200) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol
• PubChem CID: 71024200
• Molecular Formula: C22H20ClFN4O2
• Molecular Weight: 426.88 g/mol
• Exact Mass: 426.13
• IUPAC Name: (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol
• SMILES: OC/C=C/C1Cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2N1
• InChI: InChI=1S/C22H20ClFN4O2/c23-18-10-17(6-7-20(18)30-12-14-3-1-4-15(24)9-14)28-22-21-19(25-13-26-22)11-16(27-21)5-2-8-29/h1-7,9-10,13,16,27,29H,8,11-12H2,(H,25,26,28)/b5-2+
• InChIKey: VHWCTIKEHDZFDQ-GORDUTHDSA-N
• XLogP: 4.48
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.88
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol?

The IUPAC name of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol (CID 71024200) is (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol.

What is the SMILES notation for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol?

The canonical SMILES for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol is OC/C=C/C1Cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2N1.

What is the InChIKey of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol?

The InChIKey is VHWCTIKEHDZFDQ-GORDUTHDSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-18-10-17(6-7-20(18)30-12-14-3-1-4-15(24)9-14)28-22-21-19(25-13-26-22)11-16(27-21)5-2-8-29/h1-7,9-10,13,16,27,29H,8,11-12H2,(H,25,26,28)/b5-2+.

What are the key properties of (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol?

(E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol has a molecular weight of 426.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]prop-2-en-1-ol is sourced from PubChem (CID 71024200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).