1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

C48H42F4N14O3 — CID 158731655

About 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 158731655) has the molecular formula C48H42F4N14O3 and a molecular weight of 938.95 g/mol. Its IUPAC name is 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
• PubChem CID: 158731655
• Molecular Formula: C48H42F4N14O3
• Molecular Weight: 938.95 g/mol
• Exact Mass: 938.35
• IUPAC Name: 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
• SMILES: COCOC(C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)c(F)c23)nc(N)n1.Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5cccc(F)c5)nc(N)n4)c3c2F)cn1
• InChI: InChI=1S/C25H23F2N7O2.C23H19F2N7O/c1-25(36-13-35-3,15-5-4-6-16(26)7-15)20-8-19(32-24(28)33-20)18-11-30-23-21(18)22(27)17(10-29-23)14-9-31-34(2)12-14;1-23(33,13-4-3-5-14(24)6-13)18-7-17(30-22(26)31-18)16-10-28-21-19(16)20(25)15(9-27-21)12-8-29-32(2)11-12/h4-12H,13H2,1-3H3,(H,29,30)(H2,28,32,33);3-11,33H,1-2H3,(H,27,28)(H2,26,30,31)
• InChIKey: ILDZZANVCUWCJT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 235.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.95
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?

The IUPAC name of 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 158731655) is 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?

The canonical SMILES for 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCOC(C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)c(F)c23)nc(N)n1.Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5cccc(F)c5)nc(N)n4)c3c2F)cn1.

What is the InChIKey of 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?

The InChIKey is ILDZZANVCUWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2.C23H19F2N7O/c1-25(36-13-35-3,15-5-4-6-16(26)7-15)20-8-19(32-24(28)33-20)18-11-30-23-21(18)22(27)17(10-29-23)14-9-31-34(2)12-14;1-23(33,13-4-3-5-14(24)6-13)18-7-17(30-22(26)31-18)16-10-28-21-19(16)20(25)15(9-27-21)12-8-29-32(2)11-12/h4-12H,13H2,1-3H3,(H,29,30)(H2,28,32,33);3-11,33H,1-2H3,(H,27,28)(H2,26,30,31).

What are the key properties of 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?

1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 938.95 g/mol, XLogP of 7.70, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 158731655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).