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

C23H28FN7O3 — CID 59474221

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474221) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• PubChem CID: 59474221
• Molecular Formula: C23H28FN7O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.22
• IUPAC Name: [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
• SMILES: COc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
• InChI: InChI=1S/C23H28FN7O3/c1-23(2)18-15(19(29-28-18)26-20-16(24)11-25-21(27-20)33-5)12-31(23)22(32)34-17(13-30(3)4)14-9-7-6-8-10-14/h6-11,17H,12-13H2,1-5H3,(H2,25,26,27,28,29)/t17-/m1/s1
• InChIKey: DGHHJVFKMVEUBA-QGZVFWFLSA-N
• XLogP: 3.58
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474221) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

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

The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is COc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1.

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

The InChIKey is DGHHJVFKMVEUBA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-23(2)18-15(19(29-28-18)26-20-16(24)11-25-21(27-20)33-5)12-31(23)22(32)34-17(13-30(3)4)14-9-7-6-8-10-14/h6-11,17H,12-13H2,1-5H3,(H2,25,26,27,28,29)/t17-/m1/s1.

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).