1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C28H35ClF2N6O3 — CID 156843448

About 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843448) has the molecular formula C28H35ClF2N6O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843448
• Molecular Formula: C28H35ClF2N6O3
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(Cl)cccc2OC(F)F)C3)C[C@@H]1C
• InChI: InChI=1S/C28H35ClF2N6O3/c1-4-25(38)37-12-11-36(13-18(37)2)26-21-15-35(14-20-22(29)8-5-9-24(20)40-27(30)31)16-23(21)32-28(33-26)39-17-19-7-6-10-34(19)3/h4-5,8-9,18-19,27H,1,6-7,10-17H2,2-3H3/t18-,19-/m0/s1
• InChIKey: LZHZILHWXLPWND-OALUTQOASA-N
• XLogP: 3.94
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	3.94
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-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 156843448) is 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2c(Cl)cccc2OC(F)F)C3)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is LZHZILHWXLPWND-OALUTQOASA-N. The full InChI is InChI=1S/C28H35ClF2N6O3/c1-4-25(38)37-12-11-36(13-18(37)2)26-21-15-35(14-20-22(29)8-5-9-24(20)40-27(30)31)16-23(21)32-28(33-26)39-17-19-7-6-10-34(19)3/h4-5,8-9,18-19,27H,1,6-7,10-17H2,2-3H3/t18-,19-/m0/s1.

What are the key properties of 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 577.08 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).