(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C29H41FN6O — CID 142913154

About (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 142913154) has the molecular formula C29H41FN6O and a molecular weight of 508.69 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
• PubChem CID: 142913154
• Molecular Formula: C29H41FN6O
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.33
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCNC3)C(C)C2)CC1
• InChI: InChI=1S/C29H41FN6O/c1-20-18-35(14-15-36(20)27(24-8-11-31-17-24)23-6-5-7-25(30)16-23)29(4)9-12-34(13-10-29)28(37)26-21(2)32-19-33-22(26)3/h5-7,16,19-20,24,27,31H,8-15,17-18H2,1-4H3
• InChIKey: ZWUWNYAALNGEOQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 142913154) is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCNC3)C(C)C2)CC1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?

The InChIKey is ZWUWNYAALNGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN6O/c1-20-18-35(14-15-36(20)27(24-8-11-31-17-24)23-6-5-7-25(30)16-23)29(4)9-12-34(13-10-29)28(37)26-21(2)32-19-33-22(26)3/h5-7,16,19-20,24,27,31H,8-15,17-18H2,1-4H3.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 508.69 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 142913154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).