(Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine

C28H31F3N8O — CID 176669184

About (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine

(Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine (PubChem CID 176669184) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine.

Molecular Properties

• Compound Name: (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine
• PubChem CID: 176669184
• Molecular Formula: C28H31F3N8O
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc(N2C3CCC2C(=C(/N)c2c(OC)ncnc2C2CC2)/C(=N/C)C3)nc1
• InChI: InChI=1S/C28H31F3N8O/c1-4-38-13-20(28(29,30)31)37-26(38)16-7-10-21(34-12-16)39-17-8-9-19(39)22(18(11-17)33-2)24(32)23-25(15-5-6-15)35-14-36-27(23)40-3/h7,10,12-15,17,19H,4-6,8-9,11,32H2,1-3H3/b24-22+,33-18+
• InChIKey: NDRVFHHHIYRECG-WQFVRCQQSA-N
• XLogP: 4.84
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine?

The IUPAC name of (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine (CID 176669184) is (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine.

What is the SMILES notation for (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine?

The canonical SMILES for (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine is CCn1cc(C(F)(F)F)nc1-c1ccc(N2C3CCC2C(=C(/N)c2c(OC)ncnc2C2CC2)/C(=N/C)C3)nc1.

What is the InChIKey of (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine?

The InChIKey is NDRVFHHHIYRECG-WQFVRCQQSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-4-38-13-20(28(29,30)31)37-26(38)16-7-10-21(34-12-16)39-17-8-9-19(39)22(18(11-17)33-2)24(32)23-25(15-5-6-15)35-14-36-27(23)40-3/h7,10,12-15,17,19H,4-6,8-9,11,32H2,1-3H3/b24-22+,33-18+.

What are the key properties of (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine?

(Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine has a molecular weight of 552.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[8-[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]-3-methylimino-8-azabicyclo[3.2.1]octan-2-ylidene]methanamine is sourced from PubChem (CID 176669184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).