4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile

C23H23N7O — CID 59474225

About 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile

4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 59474225) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 59474225
• Molecular Formula: C23H23N7O
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.20
• IUPAC Name: 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile
• SMILES: CC1(C)c2[nH]nc(Nc3ccnc(C#N)n3)c2CN1C(=O)CC1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H23N7O/c1-23(2)21-17(22(29-28-21)27-18-8-9-25-19(12-24)26-18)13-30(23)20(31)11-15-10-16(15)14-6-4-3-5-7-14/h3-9,15-16H,10-11,13H2,1-2H3,(H2,25,26,27,28,29)/t15?,16-/m0/s1
• InChIKey: CZTHOGKHOSZQEZ-LYKKTTPLSA-N
• XLogP: 3.59
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile (CID 59474225) is 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile is CC1(C)c2[nH]nc(Nc3ccnc(C#N)n3)c2CN1C(=O)CC1C[C@H]1c1ccccc1.

What is the InChIKey of 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is CZTHOGKHOSZQEZ-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H23N7O/c1-23(2)21-17(22(29-28-21)27-18-8-9-25-19(12-24)26-18)13-30(23)20(31)11-15-10-16(15)14-6-4-3-5-7-14/h3-9,15-16H,10-11,13H2,1-2H3,(H2,25,26,27,28,29)/t15?,16-/m0/s1.

What are the key properties of 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile?

4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 413.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6,6-dimethyl-5-[2-[(2R)-2-phenylcyclopropyl]acetyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59474225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).