5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol

C32H38F2N4O6 — CID 144532646

About 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol

5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144532646) has the molecular formula C32H38F2N4O6 and a molecular weight of 612.67 g/mol. Its IUPAC name is 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144532646
• Molecular Formula: C32H38F2N4O6
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.28
• IUPAC Name: 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CNCc1ccc(F)cc1O.Cc1nc2cc(C=O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O
• InChI: InChI=1S/C20H18FN3O4.C8H10FNO.C4H10O/c1-10-13-4-3-5-28-20(13)16(21)7-14(10)19-15(8-18(26)27)11(2)22-17-6-12(9-25)23-24(17)19;1-10-5-6-2-3-7(9)4-8(6)11;1-4(2,3)5/h6-7,9H,3-5,8H2,1-2H3,(H,26,27);2-4,10-11H,5H2,1H3;5H,1-3H3
• InChIKey: RORFPTNFFHZTPA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 146.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol (CID 144532646) is 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CNCc1ccc(F)cc1O.Cc1nc2cc(C=O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O.

What is the InChIKey of 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is RORFPTNFFHZTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4.C8H10FNO.C4H10O/c1-10-13-4-3-5-28-20(13)16(21)7-14(10)19-15(8-18(26)27)11(2)22-17-6-12(9-25)23-24(17)19;1-10-5-6-2-3-7(9)4-8(6)11;1-4(2,3)5/h6-7,9H,3-5,8H2,1-2H3,(H,26,27);2-4,10-11H,5H2,1H3;5H,1-3H3.

What are the key properties of 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol?

5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 612.67 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(methylaminomethyl)phenol;2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).