4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine

C28H27FN8O — CID 143775331

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 143775331) has the molecular formula C28H27FN8O and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 143775331
• Molecular Formula: C28H27FN8O
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
• SMILES: Cc1ncccc1C1=NCN(c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)N1
• InChI: InChI=1S/C28H27FN8O/c1-19-25(3-2-9-30-19)27-32-18-37(35-27)23-6-4-22(5-7-23)33-28-31-10-8-26(34-28)20-15-21(29)17-24(16-20)36-11-13-38-14-12-36/h2-10,15-17H,11-14,18H2,1H3,(H,32,35)(H,31,33,34)
• InChIKey: AUGWMDDSQXCLLN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine (CID 143775331) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine is Cc1ncccc1C1=NCN(c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)N1.

What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?

The InChIKey is AUGWMDDSQXCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O/c1-19-25(3-2-9-30-19)27-32-18-37(35-27)23-6-4-22(5-7-23)33-28-31-10-8-26(34-28)20-15-21(29)17-24(16-20)36-11-13-38-14-12-36/h2-10,15-17H,11-14,18H2,1H3,(H,32,35)(H,31,33,34).

What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine?

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 510.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143775331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).