[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

C24H35FN8O2 — CID 166167623

About [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 166167623) has the molecular formula C24H35FN8O2 and a molecular weight of 486.60 g/mol. Its IUPAC name is [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 166167623
• Molecular Formula: C24H35FN8O2
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.29
• IUPAC Name: [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• SMILES: Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)CC2C)C3(C)C)n1
• InChI: InChI=1S/C24H35FN8O2/c1-15-12-31(13-17-5-9-35-10-6-17)7-8-32(15)23(34)33-14-18-20(24(33,3)4)29-30-21(18)28-22-19(25)11-26-16(2)27-22/h11,15,17H,5-10,12-14H2,1-4H3,(H2,26,27,28,29,30)
• InChIKey: RIMTVGNVQOQEPP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (CID 166167623) is [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)CC2C)C3(C)C)n1.

What is the InChIKey of [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?

The InChIKey is RIMTVGNVQOQEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8O2/c1-15-12-31(13-17-5-9-35-10-6-17)7-8-32(15)23(34)33-14-18-20(24(33,3)4)29-30-21(18)28-22-19(25)11-26-16(2)27-22/h11,15,17H,5-10,12-14H2,1-4H3,(H2,26,27,28,29,30).

What are the key properties of [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?

[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 486.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166167623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).