2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine

C27H29F3N8O — CID 166715386

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine (PubChem CID 166715386) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine
• PubChem CID: 166715386
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine
• SMILES: [H]/N=C/c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC1=CCC(c2nc(C(F)(F)F)cn2C(C)C)C=C1
• InChI: InChI=1S/C27H29F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)18-6-4-16(5-7-18)11-32-23-19(10-31)12-33-24(37-23)21-22(17-8-9-17)34-14-35-26(21)39-3/h4-6,10,12-15,17-18,31H,7-9,11H2,1-3H3,(H,32,33,37)/b31-10+
• InChIKey: MVTWXLCIPQOWII-VNTWQREPSA-N
• XLogP: 5.70
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine (CID 166715386) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine is [H]/N=C/c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC1=CCC(c2nc(C(F)(F)F)cn2C(C)C)C=C1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine?

The InChIKey is MVTWXLCIPQOWII-VNTWQREPSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)18-6-4-16(5-7-18)11-32-23-19(10-31)12-33-24(37-23)21-22(17-8-9-17)34-14-35-26(21)39-3/h4-6,10,12-15,17-18,31H,7-9,11H2,1-3H3,(H,32,33,37)/b31-10+.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine has a molecular weight of 538.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methanimidoyl-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 166715386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).