4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C26H29F4N7O2 — CID 142772777

About 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 142772777) has the molecular formula C26H29F4N7O2 and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 142772777
• Molecular Formula: C26H29F4N7O2
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCNCC3CC3)CC2)c1C(=O)O
• InChI: InChI=1S/C26H29F4N7O2/c27-19-4-3-17(11-18(19)26(28,29)30)20-13-37(10-7-32-12-15-1-2-15)23(35-20)16-5-8-36(9-6-16)24-21(25(38)39)22(31)33-14-34-24/h3-4,11,13-16,32H,1-2,5-10,12H2,(H,38,39)(H2,31,33,34)
• InChIKey: SMUVMKSIZAPYIP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 142772777) is 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCNCC3CC3)CC2)c1C(=O)O.

What is the InChIKey of 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is SMUVMKSIZAPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7O2/c27-19-4-3-17(11-18(19)26(28,29)30)20-13-37(10-7-32-12-15-1-2-15)23(35-20)16-5-8-36(9-6-16)24-21(25(38)39)22(31)33-14-34-24/h3-4,11,13-16,32H,1-2,5-10,12H2,(H,38,39)(H2,31,33,34).

What are the key properties of 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 547.56 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142772777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).