(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine

C27H31F3N8O — CID 174065157

About (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine

(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine (PubChem CID 174065157) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine.

Molecular Properties

• Compound Name: (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine
• PubChem CID: 174065157
• Molecular Formula: C27H31F3N8O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.26
• IUPAC Name: (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine
• SMILES: C/N=C1\CCN(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cn2)CC1=C(N)c1c(OC)ncnc1C1CC1
• InChI: InChI=1S/C27H31F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)17-7-8-21(33-11-17)37-10-9-19(32-3)18(12-37)23(31)22-24(16-5-6-16)34-14-35-26(22)39-4/h7-8,11,13-16H,5-6,9-10,12,31H2,1-4H3/b23-18?,32-19+
• InChIKey: CHZZWQBCQWRYTM-JXLTVILISA-N
• XLogP: 4.87
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?

The IUPAC name of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine (CID 174065157) is (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine.

What is the SMILES notation for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?

The canonical SMILES for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine is C/N=C1\CCN(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cn2)CC1=C(N)c1c(OC)ncnc1C1CC1.

What is the InChIKey of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?

The InChIKey is CHZZWQBCQWRYTM-JXLTVILISA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)17-7-8-21(33-11-17)37-10-9-19(32-3)18(12-37)23(31)22-24(16-5-6-16)34-14-35-26(22)39-4/h7-8,11,13-16H,5-6,9-10,12,31H2,1-4H3/b23-18?,32-19+.

What are the key properties of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?

(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine has a molecular weight of 540.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine is sourced from PubChem (CID 174065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).