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

C26H30F4N8O — CID 89445584

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

4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89445584) has the molecular formula C26H30F4N8O and a molecular weight of 546.57 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-carboxamide.

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-carboxamide
• PubChem CID: 89445584
• Molecular Formula: C26H30F4N8O
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.25
• IUPAC Name: 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNCC2CC2)CC1
• InChI: InChI=1S/C26H30F4N8O/c27-19-4-3-17(11-18(19)26(28,29)30)20-13-38(10-7-33-12-15-1-2-15)24(36-20)16-5-8-37(9-6-16)25-21(23(32)39)22(31)34-14-35-25/h3-4,11,13-16,33H,1-2,5-10,12H2,(H2,32,39)(H2,31,34,35)
• InChIKey: PNRZJJLWTXOCFE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 127.98 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	546.57
LogP ≤ 5	3.56
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-carboxamide?

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-carboxamide (CID 89445584) is 4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

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-carboxamide?

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-carboxamide is NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNCC2CC2)CC1.

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-carboxamide?

The InChIKey is PNRZJJLWTXOCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O/c27-19-4-3-17(11-18(19)26(28,29)30)20-13-38(10-7-33-12-15-1-2-15)24(36-20)16-5-8-37(9-6-16)25-21(23(32)39)22(31)34-14-35-25/h3-4,11,13-16,33H,1-2,5-10,12H2,(H2,32,39)(H2,31,34,35).

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-carboxamide?

4-amino-6-[4-[1-[2-(cyclopropylmethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 3.56, 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-carboxamide is sourced from PubChem (CID 89445584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).