1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H43N7O2 — CID 162374110

About 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162374110) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162374110
• Molecular Formula: C31H43N7O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.35
• IUPAC Name: 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C(C)(C)N(c2cccc4c2CN(C)CC4)C3)CC1
• InChI: InChI=1S/C31H43N7O2/c1-6-27(39)36-15-17-37(18-16-36)29-28-25(32-30(33-29)40-21-23-10-8-13-35(23)5)20-38(31(28,2)3)26-11-7-9-22-12-14-34(4)19-24(22)26/h6-7,9,11,23H,1,8,10,12-21H2,2-5H3/t23-/m0/s1
• InChIKey: CVQQNRFPUNHOQD-QHCPKHFHSA-N
• XLogP: 3.03
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
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-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 162374110) is 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C(C)(C)N(c2cccc4c2CN(C)CC4)C3)CC1.

What is the InChIKey of 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CVQQNRFPUNHOQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H43N7O2/c1-6-27(39)36-15-17-37(18-16-36)29-28-25(32-30(33-29)40-21-23-10-8-13-35(23)5)20-38(31(28,2)3)26-11-7-9-22-12-14-34(4)19-24(22)26/h6-7,9,11,23H,1,8,10,12-21H2,2-5H3/t23-/m0/s1.

What are the key properties of 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 545.73 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5,5-dimethyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162374110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).