1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C61H69F3N12O5 — CID 166818950

About 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166818950) has the molecular formula C61H69F3N12O5 and a molecular weight of 1107.30 g/mol. Its IUPAC name is 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166818950
• Molecular Formula: C61H69F3N12O5
• Molecular Weight: 1107.30 g/mol
• Exact Mass: 1106.55
• IUPAC Name: 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCC[C@@H]3CC(F)(c4cccc5cc(N6Cc7nc(OC[C@@H]8C[C@@H](OC)CN8C)nc(N8CCN(C(=O)C=C)CC8)c7C6)c(F)cc45)CN3C)nc3c2CN(c2cc4ccccc4cc2F)C3)CC1
• InChI: InChI=1S/C61H69F3N12O5/c1-6-55(77)71-17-21-73(22-18-71)57-46-33-75(53-27-40-13-9-8-12-39(40)26-49(53)62)35-51(46)65-59(67-57)80-25-11-15-42-31-61(64,38-70(42)4)48-16-10-14-41-28-54(50(63)30-45(41)48)76-34-47-52(36-76)66-60(81-37-43-29-44(79-5)32-69(43)3)68-58(47)74-23-19-72(20-24-74)56(78)7-2/h6-10,12-14,16,26-28,30,42-44H,1-2,11,15,17-25,29,31-38H2,3-5H3/t42-,43+,44-,61?/m1/s1
• InChIKey: QXSJLOIVIRWJIK-VTKPDDEGSA-N
• XLogP: 7.39
• TPSA: 139.31 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.30
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166818950) is 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-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-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCC[C@@H]3CC(F)(c4cccc5cc(N6Cc7nc(OC[C@@H]8C[C@@H](OC)CN8C)nc(N8CCN(C(=O)C=C)CC8)c7C6)c(F)cc45)CN3C)nc3c2CN(c2cc4ccccc4cc2F)C3)CC1.

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

The InChIKey is QXSJLOIVIRWJIK-VTKPDDEGSA-N. The full InChI is InChI=1S/C61H69F3N12O5/c1-6-55(77)71-17-21-73(22-18-71)57-46-33-75(53-27-40-13-9-8-12-39(40)26-49(53)62)35-51(46)65-59(67-57)80-25-11-15-42-31-61(64,38-70(42)4)48-16-10-14-41-28-54(50(63)30-45(41)48)76-34-47-52(36-76)66-60(81-37-43-29-44(79-5)32-69(43)3)68-58(47)74-23-19-72(20-24-74)56(78)7-2/h6-10,12-14,16,26-28,30,42-44H,1-2,11,15,17-25,29,31-38H2,3-5H3/t42-,43+,44-,61?/m1/s1.

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

1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1107.30 g/mol, XLogP of 7.39, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[(2R)-4-fluoro-4-[7-fluoro-6-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]propoxy]-6-(3-fluoronaphthalen-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166818950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).