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

C32H35FN6O4 — CID 121262267

IUPAC2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H35FN6O4/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(H,35,36,37)/t27-,29+/m1/s1
InChIKeyMCJBAACBKAPPHV-PXJZQJOASA-N
MW586.67 g/mol
LogP4.37
Rot. Bonds9

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

2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262267) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262267
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)CC5)c(C)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H35FN6O4/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(H,35,36,37)/t27-,29+/m1/s1
InChIKeyMCJBAACBKAPPHV-PXJZQJOASA-N
XLogP4.37
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile (CID 121262267) is 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile is COCC(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(C5CCN(C=O)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-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is MCJBAACBKAPPHV-PXJZQJOASA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-21-15-25(4-5-26(21)22-8-12-38(20-40)13-9-22)36-30-7-11-35-32(37-30)23-3-6-28(24(16-23)17-34)43-29-10-14-39(18-27(29)33)31(41)19-42-2/h3-7,11,15-16,20,22,27,29H,8-10,12-14,18-19H2,1-2H3,(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-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 586.67 g/mol, XLogP of 4.37, 9 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-[4-(1-formylpiperidin-4-yl)-3-methylanilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).