1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C29H40N6O3 — CID 156843584

About 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843584) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843584
• Molecular Formula: C29H40N6O3
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.32
• IUPAC Name: 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(O)ccc2C)C3)C[C@H]1C
• InChI: InChI=1S/C29H40N6O3/c1-6-27(37)34-13-21(4)35(14-20(34)3)28-25-16-33(15-22-12-24(36)10-9-19(22)2)17-26(25)30-29(31-28)38-18-23-8-7-11-32(23)5/h6,9-10,12,20-21,23,36H,1,7-8,11,13-18H2,2-5H3/t20-,21+,23+/m1/s1
• InChIKey: KNVHOAMGEFBPRP-GIWBLDEGSA-N
• XLogP: 3.09
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	3.09
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)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156843584) is 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(O)ccc2C)C3)C[C@H]1C.

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

The InChIKey is KNVHOAMGEFBPRP-GIWBLDEGSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-6-27(37)34-13-21(4)35(14-20(34)3)28-25-16-33(15-22-12-24(36)10-9-19(22)2)17-26(25)30-29(31-28)38-18-23-8-7-11-32(23)5/h6,9-10,12,20-21,23,36H,1,7-8,11,13-18H2,2-5H3/t20-,21+,23+/m1/s1.

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

1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.68 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).