N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide

C25H23ClFN5O4 — CID 91404964

About N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide

N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide (PubChem CID 91404964) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
• PubChem CID: 91404964
• Molecular Formula: C25H23ClFN5O4
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
• SMILES: C=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)C(O)CO)c34)cc2Cl)c1
• InChI: InChI=1S/C25H23ClFN5O4/c1-15(27)16-3-2-4-18(11-16)36-22-6-5-17(12-19(22)26)31-24-23-20(29-14-30-24)7-9-32(23)10-8-28-25(35)21(34)13-33/h2-7,9,11-12,14,21,33-34H,1,8,10,13H2,(H,28,35)(H,29,30,31)
• InChIKey: CVMGRRJYEYOKFO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 121.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide (CID 91404964) is N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide is C=C(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)C(O)CO)c34)cc2Cl)c1.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide?

The InChIKey is CVMGRRJYEYOKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c1-15(27)16-3-2-4-18(11-16)36-22-6-5-17(12-19(22)26)31-24-23-20(29-14-30-24)7-9-32(23)10-8-28-25(35)21(34)13-33/h2-7,9,11-12,14,21,33-34H,1,8,10,13H2,(H,28,35)(H,29,30,31).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide?

N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide has a molecular weight of 511.94 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 91404964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).