(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

IUPAC(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
SMILESCN1CCN(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
InChIInChI=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
InChIKeyDYVUNEHFGWWCSC-PSXMRANNSA-N
MW783.75 g/mol
LogP5.89
Rot. Bonds9

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 CID135155766
Molecular FormulaC38H36F7N9O2
Molecular Weight783.75 g/mol
Exact Mass783.29
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
SMILESCN1CCN(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
InChIInChI=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
InChIKeyDYVUNEHFGWWCSC-PSXMRANNSA-N
XLogP5.89
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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).