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

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

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262341) has the molecular formula C32H35F2N7O4 and a molecular weight of 619.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID	121262341
Molecular Formula	C32H35F2N7O4
Molecular Weight	619.67 g/mol
Exact Mass	619.27
IUPAC Name	2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILES	COCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
InChI	InChI=1S/C32H35F2N7O4/c1-43-20-31(42)41-9-7-29(26(34)17-41)45-28-5-2-21(14-22(28)16-35)32-36-8-6-30(38-32)37-23-3-4-27(25(33)15-23)40-12-10-39(11-13-40)24-18-44-19-24/h2-6,8,14-15,24,26,29H,7,9-13,17-20H2,1H3,(H,36,37,38)/t26-,29+/m1/s1
InChIKey	USGKCFDBKXHINA-UHSQPCAPSA-N
XLogP	3.38
TPSA	116.08 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-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-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262341) is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-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-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-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-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)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-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is USGKCFDBKXHINA-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H35F2N7O4/c1-43-20-31(42)41-9-7-29(26(34)17-41)45-28-5-2-21(14-22(28)16-35)32-36-8-6-30(38-32)37-23-3-4-27(25(33)15-23)40-12-10-39(11-13-40)24-18-44-19-24/h2-6,8,14-15,24,26,29H,7,9-13,17-20H2,1H3,(H,36,37,38)/t26-,29+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 619.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).