(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

C₃₈H₃₆F₇N₉O₂ — CID 135155766

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155766) has the molecular formula C₃₈H₃₆F₇N₉O₂ and a molecular weight of 783.75 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• PubChem CID: 135155766
• Molecular Formula: C₃₈H₃₆F₇N₉O₂
• Molecular Weight: 783.75 g/mol
• Exact Mass: 783.29
• IUPAC Name: (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
• SMILES: CN1CCN(c2cncc(-c3ncc4c(n3)CN(C(=O)c3cc(CN5C(=O)[C@@](CCCC(F)(F)F)(c6ccc(F)cc6)N=C5N)ccc3C(F)(F)F)C4)c2)CC1
• InChI: InChI=1S/C38H36F7N9O2/c1-51-11-13-52(14-12-51)28-16-24(17-47-19-28)32-48-18-25-21-53(22-31(25)49-32)33(55)29-15-23(3-8-30(29)38(43,44)45)20-54-34(56)36(50-35(54)46,9-2-10-37(40,41)42)26-4-6-27(39)7-5-26/h3-8,15-19H,2,9-14,20-22H2,1H3,(H2,46,50)/t36-/m1/s1
• InChIKey: DYVUNEHFGWWCSC-PSXMRANNSA-N
• XLogP: 5.89
• TPSA: 124.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155766) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

What is the SMILES notation for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The canonical SMILES for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is CN1CCN(c2cncc(-c3ncc4c(n3)CN(C(=O)c3cc(CN5C(=O)[C@@](CCCC(F)(F)F)(c6ccc(F)cc6)N=C5N)ccc3C(F)(F)F)C4)c2)CC1.

What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

The InChIKey is DYVUNEHFGWWCSC-PSXMRANNSA-N. The full InChI is InChI=1S/C38H36F7N9O2/c1-51-11-13-52(14-12-51)28-16-24(17-47-19-28)32-48-18-25-21-53(22-31(25)49-32)33(55)29-15-23(3-8-30(29)38(43,44)45)20-54-34(56)36(50-35(54)46,9-2-10-37(40,41)42)26-4-6-27(39)7-5-26/h3-8,15-19H,2,9-14,20-22H2,1H3,(H2,46,50)/t36-/m1/s1.

What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 783.75 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 135155766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135155766 — identifiers, structure, computed properties (public domain)

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