2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol

C54H53F5N18O5 — CID 158442570

About 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol

2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol (PubChem CID 158442570) has the molecular formula C54H53F5N18O5 and a molecular weight of 1129.13 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol
• PubChem CID: 158442570
• Molecular Formula: C54H53F5N18O5
• Molecular Weight: 1129.13 g/mol
• Exact Mass: 1128.44
• IUPAC Name: 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol
• SMILES: Fc1ccc(Nc2cc(N3CCOCC3)nc(-n3ccc(C(F)F)n3)n2)cc1.O=Cc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.OCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1
• InChI: InChI=1S/C18H17F3N6O.C18H19FN6O2.C18H17FN6O2/c19-12-1-3-13(4-2-12)22-15-11-16(26-7-9-28-10-8-26)24-18(23-15)27-6-5-14(25-27)17(20)21;2*19-13-1-3-14(4-2-13)20-16-11-17(24-7-9-27-10-8-24)22-18(21-16)25-6-5-15(12-26)23-25/h1-6,11,17H,7-10H2,(H,22,23,24);1-6,11,26H,7-10,12H2,(H,20,21,22);1-6,11-12H,7-10H2,(H,20,21,22)
• InChIKey: HCZMTBBCCGLFEE-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.13
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The IUPAC name of 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol (CID 158442570) is 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol.

What is the SMILES notation for 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The canonical SMILES for 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol is Fc1ccc(Nc2cc(N3CCOCC3)nc(-n3ccc(C(F)F)n3)n2)cc1.O=Cc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.OCc1ccn(-c2nc(Nc3ccc(F)cc3)cc(N3CCOCC3)n2)n1.

What is the InChIKey of 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol?

The InChIKey is HCZMTBBCCGLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O.C18H19FN6O2.C18H17FN6O2/c19-12-1-3-13(4-2-12)22-15-11-16(26-7-9-28-10-8-26)24-18(23-15)27-6-5-14(25-27)17(20)21;2*19-13-1-3-14(4-2-13)20-16-11-17(24-7-9-27-10-8-24)22-18(21-16)25-6-5-15(12-26)23-25/h1-6,11,17H,7-10H2,(H,22,23,24);1-6,11,26H,7-10,12H2,(H,20,21,22);1-6,11-12H,7-10H2,(H,20,21,22).

What are the key properties of 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol?

2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol has a molecular weight of 1129.13 g/mol, XLogP of 7.39, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)pyrazol-1-yl]-N-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-4-amine;1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazole-3-carbaldehyde;[1-[4-(4-fluoroanilino)-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 158442570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).