1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H40N8O2 — CID 156843386

About 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156843386) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843386
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)ccc4[nH]ncc24)C3)C[C@H]1C
• InChI: InChI=1S/C30H40N8O2/c1-6-28(39)37-13-21(4)38(14-20(37)3)29-25-16-36(15-24-19(2)9-10-26-23(24)12-31-34-26)17-27(25)32-30(33-29)40-18-22-8-7-11-35(22)5/h6,9-10,12,20-22H,1,7-8,11,13-18H2,2-5H3,(H,31,34)/t20-,21+,22+/m1/s1
• InChIKey: YPOJTNGRKCCDCG-FSSWDIPSSA-N
• XLogP: 3.26
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156843386) is 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(C)ccc4[nH]ncc24)C3)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YPOJTNGRKCCDCG-FSSWDIPSSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-6-28(39)37-13-21(4)38(14-20(37)3)29-25-16-36(15-24-19(2)9-10-26-23(24)12-31-34-26)17-27(25)32-30(33-29)40-18-22-8-7-11-35(22)5/h6,9-10,12,20-22H,1,7-8,11,13-18H2,2-5H3,(H,31,34)/t20-,21+,22+/m1/s1.

What are the key properties of 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.70 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).