N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C29H25FN6O3 — CID 170782567

About N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 170782567) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 170782567
• Molecular Formula: C29H25FN6O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(C(C)O)c3ncnc(N)c3n2-c2ccc(Oc3cccc(C)n3)c(F)c2)cc1
• InChI: InChI=1S/C29H25FN6O3/c1-4-23(38)35-19-10-8-18(9-11-19)27-25(17(3)37)26-28(29(31)33-15-32-26)36(27)20-12-13-22(21(30)14-20)39-24-7-5-6-16(2)34-24/h4-15,17,37H,1H2,2-3H3,(H,35,38)(H2,31,32,33)
• InChIKey: KJRFCZFEHOQBQQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 170782567) is N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(C(C)O)c3ncnc(N)c3n2-c2ccc(Oc3cccc(C)n3)c(F)c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The InChIKey is KJRFCZFEHOQBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c1-4-23(38)35-19-10-8-18(9-11-19)27-25(17(3)37)26-28(29(31)33-15-32-26)36(27)20-12-13-22(21(30)14-20)39-24-7-5-6-16(2)34-24/h4-15,17,37H,1H2,2-3H3,(H,35,38)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 524.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(1-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 170782567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).