5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C32H36FN7O4 — CID 121262149

IUPAC5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN6CCOC[C@H]6C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN7O4/c1-21(41)32(42)40-11-9-29(27(33)19-40)44-28-7-2-22(16-23(28)17-34)31-35-10-8-30(37-31)36-24-3-5-25(6-4-24)39-13-12-38-14-15-43-20-26(38)18-39/h2-8,10,16,21,26-27,29,41H,9,11-15,18-20H2,1H3,(H,35,36,37)/t21-,26+,27+,29-/m0/s1
InChIKeyQGXJVJZGFNZMJQ-YWFGUESBSA-N
MW601.68 g/mol
LogP2.98
Rot. Bonds7

About 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 121262149) has the molecular formula C32H36FN7O4 and a molecular weight of 601.68 g/mol. Its IUPAC name is 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID121262149
Molecular FormulaC32H36FN7O4
Molecular Weight601.68 g/mol
Exact Mass601.28
IUPAC Name5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN6CCOC[C@H]6C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H36FN7O4/c1-21(41)32(42)40-11-9-29(27(33)19-40)44-28-7-2-22(16-23(28)17-34)31-35-10-8-30(37-31)36-24-3-5-25(6-4-24)39-13-12-38-14-15-43-20-26(38)18-39/h2-8,10,16,21,26-27,29,41H,9,11-15,18-20H2,1H3,(H,35,36,37)/t21-,26+,27+,29-/m0/s1
InChIKeyQGXJVJZGFNZMJQ-YWFGUESBSA-N
XLogP2.98
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 121262149) is 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN6CCOC[C@H]6C5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is QGXJVJZGFNZMJQ-YWFGUESBSA-N. The full InChI is InChI=1S/C32H36FN7O4/c1-21(41)32(42)40-11-9-29(27(33)19-40)44-28-7-2-22(16-23(28)17-34)31-35-10-8-30(37-31)36-24-3-5-25(6-4-24)39-13-12-38-14-15-43-20-26(38)18-39/h2-8,10,16,21,26-27,29,41H,9,11-15,18-20H2,1H3,(H,35,36,37)/t21-,26+,27+,29-/m0/s1.
What are the key properties of 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 601.68 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]anilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).