6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C24H21F5N6O4 — CID 167890200

IUPAC6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(NCc2ccc3c(c2)OC(F)(F)O3)cc(N2Cc3cnc(C4CC4)nc3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F2N6O2.C2HF3O2/c1-12-27-19(25-8-13-2-5-17-18(6-13)32-22(23,24)31-17)7-20(28-12)30-10-15-9-26-21(14-3-4-14)29-16(15)11-30;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-11H2,1H3,(H,25,27,28);(H,6,7)
InChIKeyDBOXNXCPBVPXBB-UHFFFAOYSA-N
MW552.46 g/mol
LogP4.54
Rot. Bonds5

About 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167890200) has the molecular formula C24H21F5N6O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167890200
Molecular FormulaC24H21F5N6O4
Molecular Weight552.46 g/mol
Exact Mass552.15
IUPAC Name6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(NCc2ccc3c(c2)OC(F)(F)O3)cc(N2Cc3cnc(C4CC4)nc3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F2N6O2.C2HF3O2/c1-12-27-19(25-8-13-2-5-17-18(6-13)32-22(23,24)31-17)7-20(28-12)30-10-15-9-26-21(14-3-4-14)29-16(15)11-30;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-11H2,1H3,(H,25,27,28);(H,6,7)
InChIKeyDBOXNXCPBVPXBB-UHFFFAOYSA-N
XLogP4.54
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167890200) is 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1nc(NCc2ccc3c(c2)OC(F)(F)O3)cc(N2Cc3cnc(C4CC4)nc3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DBOXNXCPBVPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2.C2HF3O2/c1-12-27-19(25-8-13-2-5-17-18(6-13)32-22(23,24)31-17)7-20(28-12)30-10-15-9-26-21(14-3-4-14)29-16(15)11-30;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-11H2,1H3,(H,25,27,28);(H,6,7).
What are the key properties of 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 552.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167890200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).