N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H38FN7O7 — CID 171670282

About N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670282) has the molecular formula C29H38FN7O7 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670282
• Molecular Formula: C29H38FN7O7
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN1CCN(c2nccc(CN(CCCn3ccnc3)Cc3ccccc3F)n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H30FN7.C6H8O7/c1-28-13-15-31(16-14-28)23-26-8-7-21(27-23)18-30(11-4-10-29-12-9-25-19-29)17-20-5-2-3-6-22(20)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-9,12,19H,4,10-11,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YXCLZMFMLUPTLT-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 185.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670282) is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CCN(c2nccc(CN(CCCn3ccnc3)Cc3ccccc3F)n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is YXCLZMFMLUPTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7.C6H8O7/c1-28-13-15-31(16-14-28)23-26-8-7-21(27-23)18-30(11-4-10-29-12-9-25-19-29)17-20-5-2-3-6-22(20)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-9,12,19H,4,10-11,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 615.66 g/mol, XLogP of 1.41, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).