4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C35H34F4N6O2 — CID 178101863

About 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 178101863) has the molecular formula C35H34F4N6O2 and a molecular weight of 651.72 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 178101863
• Molecular Formula: C35H34F4N6O2
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.30
• IUPAC Name: 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: [2H]C([2H])([2H])N1C[C@@](C)(C([2H])([2H])Oc2nc(N3CCOC[C@H]4[C@H](F)[C@H]43)c3cnc(-c4cc(N)cc5ccc(F)c(C#C)c45)c(F)c3n2)/C(=C/F)C[C@H]1C
• InChI: InChI=1S/C35H34F4N6O2/c1-5-22-26(37)7-6-19-11-21(40)12-23(27(19)22)30-29(39)31-24(14-41-30)33(45-8-9-46-15-25-28(38)32(25)45)43-34(42-31)47-17-35(3)16-44(4)18(2)10-20(35)13-36/h1,6-7,11-14,18,25,28,32H,8-10,15-17,40H2,2-4H3/b20-13+/t18-,25+,28+,32+,35+/m1/s1/i4D3,17D2
• InChIKey: SOLMDSJIKZERJH-IGRIQLOWSA-N
• XLogP: 5.82
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 178101863) is 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is [2H]C([2H])([2H])N1C[C@@](C)(C([2H])([2H])Oc2nc(N3CCOC[C@H]4[C@H](F)[C@H]43)c3cnc(-c4cc(N)cc5ccc(F)c(C#C)c45)c(F)c3n2)/C(=C/F)C[C@H]1C.

What is the InChIKey of 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is SOLMDSJIKZERJH-IGRIQLOWSA-N. The full InChI is InChI=1S/C35H34F4N6O2/c1-5-22-26(37)7-6-19-11-21(40)12-23(27(19)22)30-29(39)31-24(14-41-30)33(45-8-9-46-15-25-28(38)32(25)45)43-34(42-31)47-17-35(3)16-44(4)18(2)10-20(35)13-36/h1,6-7,11-14,18,25,28,32H,8-10,15-17,40H2,2-4H3/b20-13+/t18-,25+,28+,32+,35+/m1/s1/i4D3,17D2.

What are the key properties of 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 651.72 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(3S,4E,6R)-4-(fluoromethylidene)-3,6-dimethyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 178101863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).