2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

About 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262218) has the molecular formula C32H36FN7O5S and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID	121262218
Molecular Formula	C32H36FN7O5S
Molecular Weight	649.75 g/mol
Exact Mass	649.25
IUPAC Name	2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILES	CS(=O)(=O)CC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChI	InChI=1S/C32H36FN7O5S/c1-46(42,43)21-31(41)40-11-9-29(27(33)18-40)45-28-7-2-22(16-23(28)17-34)32-35-10-8-30(37-32)36-24-3-5-25(6-4-24)38-12-14-39(15-13-38)26-19-44-20-26/h2-8,10,16,26-27,29H,9,11-15,18-21H2,1H3,(H,35,36,37)/t27-,29+/m1/s1
InChIKey	KLKOGSMCSNACFU-PXJZQJOASA-N
XLogP	2.64
TPSA	140.99 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262218) is 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is CS(=O)(=O)CC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is KLKOGSMCSNACFU-PXJZQJOASA-N. The full InChI is InChI=1S/C32H36FN7O5S/c1-46(42,43)21-31(41)40-11-9-29(27(33)18-40)45-28-7-2-22(16-23(28)17-34)32-35-10-8-30(37-32)36-24-3-5-25(6-4-24)38-12-14-39(15-13-38)26-19-44-20-26/h2-8,10,16,26-27,29H,9,11-15,18-21H2,1H3,(H,35,36,37)/t27-,29+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 649.75 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).