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

C24H24N6O — CID 88884014

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

1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone (PubChem CID 88884014) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone
• PubChem CID: 88884014
• Molecular Formula: C24H24N6O
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone
• SMILES: C#Cc1nccc(Nc2n[nH]c3c2CN(C(=O)CC2C[C@H]2c2ccccc2)C3(C)C)n1
• InChI: InChI=1S/C24H24N6O/c1-4-19-25-11-10-20(26-19)27-23-18-14-30(24(2,3)22(18)28-29-23)21(31)13-16-12-17(16)15-8-6-5-7-9-15/h1,5-11,16-17H,12-14H2,2-3H3,(H2,25,26,27,28,29)/t16?,17-/m0/s1
• InChIKey: UZUPRRAKSAAOLR-DJNXLDHESA-N
• XLogP: 3.70
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone (CID 88884014) is 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone.

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

The canonical SMILES for 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone is C#Cc1nccc(Nc2n[nH]c3c2CN(C(=O)CC2C[C@H]2c2ccccc2)C3(C)C)n1.

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

The InChIKey is UZUPRRAKSAAOLR-DJNXLDHESA-N. The full InChI is InChI=1S/C24H24N6O/c1-4-19-25-11-10-20(26-19)27-23-18-14-30(24(2,3)22(18)28-29-23)21(31)13-16-12-17(16)15-8-6-5-7-9-15/h1,5-11,16-17H,12-14H2,2-3H3,(H2,25,26,27,28,29)/t16?,17-/m0/s1.

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

1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-ethynylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-2-[(2R)-2-phenylcyclopropyl]ethanone is sourced from PubChem (CID 88884014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).