3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H40F3N7O3 — CID 176710377

About 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176710377) has the molecular formula C42H40F3N7O3 and a molecular weight of 747.82 g/mol. Its IUPAC name is 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176710377
• Molecular Formula: C42H40F3N7O3
• Molecular Weight: 747.82 g/mol
• Exact Mass: 747.31
• IUPAC Name: 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(-c3cccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)ncc2n1
• InChI: InChI=1S/C42H40F3N7O3/c1-23(30-7-4-8-32(38(30)43)39(44)45)47-40-33-19-34(46-20-35(33)48-24(2)49-40)28-6-3-5-25(17-28)21-51-15-13-26(14-16-51)27-9-10-31-29(18-27)22-52(42(31)55)36-11-12-37(53)50-41(36)54/h3-10,17-20,23,26,36,39H,11-16,21-22H2,1-2H3,(H,47,48,49)(H,50,53,54)
• InChIKey: BWHITPPAQRKKEJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.82
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176710377) is 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(-c3cccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)ncc2n1.

What is the InChIKey of 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BWHITPPAQRKKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F3N7O3/c1-23(30-7-4-8-32(38(30)43)39(44)45)47-40-33-19-34(46-20-35(33)48-24(2)49-40)28-6-3-5-25(17-28)21-51-15-13-26(14-16-51)27-9-10-31-29(18-27)22-52(42(31)55)36-11-12-37(53)50-41(36)54/h3-10,17-20,23,26,36,39H,11-16,21-22H2,1-2H3,(H,47,48,49)(H,50,53,54).

What are the key properties of 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 747.82 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176710377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).