[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H28FN7O2 — CID 68668398

About [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 68668398) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 68668398
• Molecular Formula: C23H28FN7O2
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.23
• IUPAC Name: [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)OC(CN(C)C)c2ccccc2)C3(C)C)c1F
• InChI: InChI=1S/C23H28FN7O2/c1-14-18(24)21(26-13-25-14)27-20-16-11-31(23(2,3)19(16)28-29-20)22(32)33-17(12-30(4)5)15-9-7-6-8-10-15/h6-10,13,17H,11-12H2,1-5H3,(H2,25,26,27,28,29)
• InChIKey: ISFDTOJRUMCZKX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The IUPAC name of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 68668398) is [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)OC(CN(C)C)c2ccccc2)C3(C)C)c1F.

What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

The InChIKey is ISFDTOJRUMCZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-14-18(24)21(26-13-25-14)27-20-16-11-31(23(2,3)19(16)28-29-20)22(32)33-17(12-30(4)5)15-9-7-6-8-10-15/h6-10,13,17H,11-12H2,1-5H3,(H2,25,26,27,28,29).

What are the key properties of [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?

[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 68668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).