1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C23H32N8O2 — CID 166752830

About 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 166752830) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166752830
• Molecular Formula: C23H32N8O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.26
• IUPAC Name: 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1Cn1cccn1
• InChI: InChI=1S/C23H32N8O2/c1-3-21(32)31-11-10-29(14-18(31)15-30-9-5-7-25-30)22-19-12-24-13-20(19)26-23(27-22)33-16-17-6-4-8-28(17)2/h3,5,7,9,17-18,24H,1,4,6,8,10-16H2,2H3/t17-,18+/m0/s1
• InChIKey: AMSCBUZZSYJULG-ZWKOTPCHSA-N
• XLogP: 0.65
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 166752830) is 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)C[C@@H]1Cn1cccn1.

What is the InChIKey of 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is AMSCBUZZSYJULG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-3-21(32)31-11-10-29(14-18(31)15-30-9-5-7-25-30)22-19-12-24-13-20(19)26-23(27-22)33-16-17-6-4-8-28(17)2/h3,5,7,9,17-18,24H,1,4,6,8,10-16H2,2H3/t17-,18+/m0/s1.

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

1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 452.56 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166752830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).