4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine

C36H42FN7O — CID 91422675

About 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine

4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine (PubChem CID 91422675) has the molecular formula C36H42FN7O and a molecular weight of 607.78 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
• PubChem CID: 91422675
• Molecular Formula: C36H42FN7O
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.34
• IUPAC Name: 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
• SMILES: C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCN(C)CC3)n2C)n1)c1ccccc1
• InChI: InChI=1S/C28H31FN6O.C8H11N/c1-19(20-7-5-4-6-8-20)31-28-30-16-13-24(32-28)26-25(21-9-11-22(29)12-10-21)27(36)35(34(26)3)23-14-17-33(2)18-15-23;1-7(9)8-5-3-2-4-6-8/h4-13,16,19,23H,14-15,17-18H2,1-3H3,(H,30,31,32);2-7H,9H2,1H3/t19-;7-/m00/s1
• InChIKey: SOYUWDJRXBIKAN-OYMLTLFLSA-N
• XLogP: 6.60
• TPSA: 94.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine?

The IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine (CID 91422675) is 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine.

What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine?

The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine is C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCN(C)CC3)n2C)n1)c1ccccc1.

What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine?

The InChIKey is SOYUWDJRXBIKAN-OYMLTLFLSA-N. The full InChI is InChI=1S/C28H31FN6O.C8H11N/c1-19(20-7-5-4-6-8-20)31-28-30-16-13-24(32-28)26-25(21-9-11-22(29)12-10-21)27(36)35(34(26)3)23-14-17-33(2)18-15-23;1-7(9)8-5-3-2-4-6-8/h4-13,16,19,23H,14-15,17-18H2,1-3H3,(H,30,31,32);2-7H,9H2,1H3/t19-;7-/m00/s1.

What are the key properties of 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine?

4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine has a molecular weight of 607.78 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine is sourced from PubChem (CID 91422675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).