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

C24H36N8O3 — CID 71070278

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

[3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 71070278) has the molecular formula C24H36N8O3 and a molecular weight of 484.61 g/mol. Its IUPAC name is [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 71070278
• Molecular Formula: C24H36N8O3
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.29
• IUPAC Name: [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• SMILES: COc1ccnc(Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C24H36N8O3/c1-16-13-30(14-17-6-11-35-12-7-17)9-10-31(16)23(33)32-15-18-20(24(32,2)3)28-29-21(18)27-22-25-8-5-19(26-22)34-4/h5,8,16-17H,6-7,9-15H2,1-4H3,(H2,25,26,27,28,29)/t16-/m0/s1
• InChIKey: YDHNDSWNICWXHO-INIZCTEOSA-N
• XLogP: 2.56
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (CID 71070278) is [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is COc1ccnc(Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.

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

The InChIKey is YDHNDSWNICWXHO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H36N8O3/c1-16-13-30(14-17-6-11-35-12-7-17)9-10-31(16)23(33)32-15-18-20(24(32,2)3)28-29-21(18)27-22-25-8-5-19(26-22)34-4/h5,8,16-17H,6-7,9-15H2,1-4H3,(H2,25,26,27,28,29)/t16-/m0/s1.

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

[3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 484.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71070278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).