6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one

C27H25FN8O3 — CID 176551001

About 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one

6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one (PubChem CID 176551001) has the molecular formula C27H25FN8O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one.

Molecular Properties

• Compound Name: 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one
• PubChem CID: 176551001
• Molecular Formula: C27H25FN8O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one
• SMILES: C=CC(=O)N1CC[C@@H](N2Cc3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3CC2=O)C1
• InChI: InChI=1S/C27H25FN8O3/c1-3-21(37)34-9-7-17(11-34)35-12-19-23(24-25(29)31-14-32-26(24)36(19)13-22(35)38)16-4-5-20(18(28)10-16)39-27-30-8-6-15(2)33-27/h3-6,8,10,14,17H,1,7,9,11-13H2,2H3,(H2,29,31,32)/t17-/m1/s1
• InChIKey: PSXKVFSOBYCUOR-QGZVFWFLSA-N
• XLogP: 2.84
• TPSA: 132.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one?

The IUPAC name of 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one (CID 176551001) is 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one.

What is the SMILES notation for 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one?

The canonical SMILES for 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one is C=CC(=O)N1CC[C@@H](N2Cc3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3CC2=O)C1.

What is the InChIKey of 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one?

The InChIKey is PSXKVFSOBYCUOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-3-21(37)34-9-7-17(11-34)35-12-19-23(24-25(29)31-14-32-26(24)36(19)13-22(35)38)16-4-5-20(18(28)10-16)39-27-30-8-6-15(2)33-27/h3-6,8,10,14,17H,1,7,9,11-13H2,2H3,(H2,29,31,32)/t17-/m1/s1.

What are the key properties of 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one?

6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one has a molecular weight of 528.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one is sourced from PubChem (CID 176551001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).