2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine

C29H27F5N8O — CID 171405862

About 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine

2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine (PubChem CID 171405862) has the molecular formula C29H27F5N8O and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine
• PubChem CID: 171405862
• Molecular Formula: C29H27F5N8O
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine
• SMILES: [H]/N=C1\CCCCc2nc(-c3c(OC(F)F)ncnc3C3CC3)nc(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c21
• InChI: InChI=1S/C29H27F5N8O/c1-42-13-20(29(32,33)34)40-26(42)17-8-6-15(7-9-17)12-36-24-21-18(35)4-2-3-5-19(21)39-25(41-24)22-23(16-10-11-16)37-14-38-27(22)43-28(30)31/h6-9,13-14,16,28,35H,2-5,10-12H2,1H3,(H,36,39,41)/b35-18+
• InChIKey: BKHFRNNDJKBOMR-MWBNBJEGSA-N
• XLogP: 6.54
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	6.54
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-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine?

The IUPAC name of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine (CID 171405862) is 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine is [H]/N=C1\CCCCc2nc(-c3c(OC(F)F)ncnc3C3CC3)nc(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c21.

What is the InChIKey of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine?

The InChIKey is BKHFRNNDJKBOMR-MWBNBJEGSA-N. The full InChI is InChI=1S/C29H27F5N8O/c1-42-13-20(29(32,33)34)40-26(42)17-8-6-15(7-9-17)12-36-24-21-18(35)4-2-3-5-19(21)39-25(41-24)22-23(16-10-11-16)37-14-38-27(22)43-28(30)31/h6-9,13-14,16,28,35H,2-5,10-12H2,1H3,(H,36,39,41)/b35-18+.

What are the key properties of 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine?

2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine has a molecular weight of 598.58 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-5-imino-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 171405862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).