1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H36N6O2 — CID 175291172

About 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 175291172) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175291172
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C30H36N6O2/c1-3-28(37)35-14-16-36(17-15-35)29-26-19-34(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)31-30(32-29)38-21-24-11-7-13-33(24)2/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3
• InChIKey: RYYQMRXEVZUKIY-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 175291172) is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is RYYQMRXEVZUKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-3-28(37)35-14-16-36(17-15-35)29-26-19-34(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)31-30(32-29)38-21-24-11-7-13-33(24)2/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3.

What are the key properties of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 512.66 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).