2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

C32H37FN6O3 — CID 121262269

IUPAC2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H37FN6O3/c1-21-16-25(5-6-26(21)22-9-13-38(2)14-10-22)36-30-8-12-35-32(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)31(40)20-41-3/h4-8,12,16-17,22,27,29H,9-11,13-15,19-20H2,1-3H3,(H,35,36,37)/t27-,29+/m1/s1
InChIKeyCCULJXZTISISIQ-PXJZQJOASA-N
MW572.69 g/mol
LogP4.84
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262269) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262269
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H37FN6O3/c1-21-16-25(5-6-26(21)22-9-13-38(2)14-10-22)36-30-8-12-35-32(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)31(40)20-41-3/h4-8,12,16-17,22,27,29H,9-11,13-15,19-20H2,1-3H3,(H,35,36,37)/t27-,29+/m1/s1
InChIKeyCCULJXZTISISIQ-PXJZQJOASA-N
XLogP4.84
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (CID 121262269) is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is COCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is CCULJXZTISISIQ-PXJZQJOASA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-21-16-25(5-6-26(21)22-9-13-38(2)14-10-22)36-30-8-12-35-32(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)31(40)20-41-3/h4-8,12,16-17,22,27,29H,9-11,13-15,19-20H2,1-3H3,(H,35,36,37)/t27-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 572.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).