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

C26H39FN8O3 — CID 59333979

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

[(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 59333979) has the molecular formula C26H39FN8O3 and a molecular weight of 530.65 g/mol. Its IUPAC name is [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• PubChem CID: 59333979
• Molecular Formula: C26H39FN8O3
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.31
• IUPAC Name: [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
• SMILES: COCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C26H39FN8O3/c1-16-12-34(17(2)11-33(16)13-18-6-8-38-9-7-18)25(36)35-14-19-22(26(35,3)4)31-32-23(19)30-24-20(27)10-28-21(29-24)15-37-5/h10,16-18H,6-9,11-15H2,1-5H3,(H2,28,29,30,31,32)/t16-,17-/m0/s1
• InChIKey: INRPDENDBHJXKV-IRXDYDNUSA-N
• XLogP: 3.22
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 59333979) is [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

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

The canonical SMILES for [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is COCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.

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

The InChIKey is INRPDENDBHJXKV-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H39FN8O3/c1-16-12-34(17(2)11-33(16)13-18-6-8-38-9-7-18)25(36)35-14-19-22(26(35,3)4)31-32-23(19)30-24-20(27)10-28-21(29-24)15-37-5/h10,16-18H,6-9,11-15H2,1-5H3,(H2,28,29,30,31,32)/t16-,17-/m0/s1.

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

[(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 530.65 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 59333979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).