1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol

C46H42F3N15O3 — CID 159644590

About 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol

1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol (PubChem CID 159644590) has the molecular formula C46H42F3N15O3 and a molecular weight of 909.94 g/mol. Its IUPAC name is 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol
• PubChem CID: 159644590
• Molecular Formula: C46H42F3N15O3
• Molecular Weight: 909.94 g/mol
• Exact Mass: 909.35
• IUPAC Name: 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol
• SMILES: Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(C)O)n2)n1.Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C=O)n2)n1.Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(CO)n2)n1
• InChI: InChI=1S/C16H16FN5O.C15H14FN5O.C15H12FN5O/c1-10-9-15(19-13-5-3-12(17)4-6-13)20-16(18-10)22-8-7-14(21-22)11(2)23;2*1-10-8-14(18-12-4-2-11(16)3-5-12)19-15(17-10)21-7-6-13(9-22)20-21/h3-9,11,23H,1-2H3,(H,18,19,20);2-8,22H,9H2,1H3,(H,17,18,19);2-9H,1H3,(H,17,18,19)
• InChIKey: MQUHPYSUSMHWBH-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 224.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.94
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The IUPAC name of 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol (CID 159644590) is 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol.

What is the SMILES notation for 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The canonical SMILES for 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol is Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(C)O)n2)n1.Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(C=O)n2)n1.Cc1cc(Nc2ccc(F)cc2)nc(-n2ccc(CO)n2)n1.

What is the InChIKey of 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The InChIKey is MQUHPYSUSMHWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O.C15H14FN5O.C15H12FN5O/c1-10-9-15(19-13-5-3-12(17)4-6-13)20-16(18-10)22-8-7-14(21-22)11(2)23;2*1-10-8-14(18-12-4-2-11(16)3-5-12)19-15(17-10)21-7-6-13(9-22)20-21/h3-9,11,23H,1-2H3,(H,18,19,20);2-8,22H,9H2,1H3,(H,17,18,19);2-9H,1H3,(H,17,18,19).

What are the key properties of 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol?

1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol has a molecular weight of 909.94 g/mol, XLogP of 7.92, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazole-3-carbaldehyde;1-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanol;[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 159644590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).