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

C26H40FN9O2 — CID 118205622

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

[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 118205622) has the molecular formula C26H40FN9O2 and a molecular weight of 529.67 g/mol. Its IUPAC name is [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 118205622
• Molecular Formula: C26H40FN9O2
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.33
• IUPAC Name: [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
• SMILES: CCNc1nc(N)c(F)c(-c2n[nH]c3c2CN(C(=O)N2CC(C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
• InChI: InChI=1S/C26H40FN9O2/c1-6-29-24-30-21(19(27)23(28)31-24)20-18-14-36(26(4,5)22(18)33-32-20)25(37)35-12-15(2)34(11-16(35)3)13-17-7-9-38-10-8-17/h15-17H,6-14H2,1-5H3,(H,32,33)(H3,28,29,30,31)/t15?,16-/m0/s1
• InChIKey: DKYFNHNABRXZTH-LYKKTTPLSA-N
• XLogP: 3.01
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (CID 118205622) is [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is CCNc1nc(N)c(F)c(-c2n[nH]c3c2CN(C(=O)N2CC(C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.

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

The InChIKey is DKYFNHNABRXZTH-LYKKTTPLSA-N. The full InChI is InChI=1S/C26H40FN9O2/c1-6-29-24-30-21(19(27)23(28)31-24)20-18-14-36(26(4,5)22(18)33-32-20)25(37)35-12-15(2)34(11-16(35)3)13-17-7-9-38-10-8-17/h15-17H,6-14H2,1-5H3,(H,32,33)(H3,28,29,30,31)/t15?,16-/m0/s1.

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

[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 529.67 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118205622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).